4-amino-3-(4-chlorophenyl)butanoic acid, 95%

Name: 4-amino-3-(4-chlorophenyl)butanoic acid
Brand: Chempure
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CAS Number

1134-47-0

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IUPAC name	4-amino-3-(4-chlorophenyl)butanoic acid
canonical smiles	C1=CC(=CC=C1C(CC(=O)O)CN)Cl
inchi	InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
inchi key	KPYSYYIEGFHWSV-UHFFFAOYSA-N
molecular formula	C10H12ClNO2
synonyms	baclofen 1134-47-0 Lioresal 4-Amino-3-(4-chlorophenyl)butanoic acid Baclon
Compound Description	Baclofen appears as odorless or practically odorless white to off-white crystalline powder. Baclofen is a monocarboxylic acid that is butanoic acid substituted by an amino group at position 4 and a 4-chlorophenyl group at position 3. It acts as a central nervous system depressant, GABA agonist and muscle relaxant. It has a role as a muscle relaxant, a central nervous system depressant and a GABA agonist. It is a monocarboxylic acid, a primary amino compound, a member of monochlorobenzenes and a gamma-amino acid. It is a tautomer of a baclofen zwitterion. Baclofen is a gamma-aminobutyric acid agonist used as a skeletal muscle relaxant. Although originally designed in 1962 to treat epilepsy, baclofen was not effective in treating this condition but instead was shown to reduce spasticity in selected patients. Baclofen was reintroduced in 1971 as a treatment for spasticity and was later approved by the FDA in 1977. Baclofen is used to manage severe muscle spasms of cerebral or spinal cord origins, including multiple sclerosis and traumatic brain injury. Baclofen was investigated for use in alcohol dependence and withdrawal; however, evidence is limited and there is inconsistent evidence to suggest its clinical efficacy in managing alcohol dependence or withdrawal symptoms. Baclofen is a gamma-Aminobutyric Acid-ergic Agonist. The mechanism of action of baclofen is as a GABA A Agonist, and GABA B Agonist. Baclofen is a centrally acting muscle relaxant commonly prescribed for spasticity in patients with multiple sclerosis. Baclofen has not been linked to rare instances of mild, self-limited, clinically apparent liver injury. Baclofen is a synthetic chlorophenyl-butanoic acid derivative used to treat spasms due to spinal cord damage and multiple sclerosis, muscle-relaxing Baclofen acts as a gamma-aminobutyric acid agonist specific for GABA-B receptors. It acts at spinal and supraspinal sites, reducing excitatory transmission. Baclofen is a gamma-amino-butyric acid derivative used as a skeletal muscle relaxant. Baclofen stimulates GABA-B receptors leading to decreased frequency and amplitude of muscle spasms. It is especially useful in treating muscle spasticity associated with spinal cord injury. It appears to act primarily at the spinal cord level by inhibiting spinal polysynaptic afferent pathways and, to a lesser extent, monosynaptic afferent pathways. A GAMMA-AMINOBUTYRIC ACID derivative that is a specific agonist of GABA-B RECEPTORS. It is used in the treatment of MUSCLE SPASTICITY, especially that due to SPINAL CORD INJURIES. Its therapeutic effects result from actions at spinal and supraspinal sites, generally the reduction of excitatory transmission.

Computed Properties

Molecular Weight:	213.66 g/mol
XLogP3:	-1
Hydrogen Bond Donor Count:	2
Hydrogen Bond Acceptor Count:	3
Rotatable Bond Count:	4
Exact Mass:	213.0556563 g/mol
Monoisotopic Mass:	213.0556563 g/mol
Topological Polar Surface Area:	63.3 Å²
Heavy Atom Count:	14
Formal Charge:	0
Complexity:	191
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

hazard signal	Danger
hazard classes and categories	Acute Tox. 3 (93.1%) Skin Irrit. 2 (75.86%) Skin Sens. 1 (74.14%) Eye Irrit. 2 (75.86%) Resp. Sens. 1 (74.14%) STOT SE 3 (100%) STOT SE 3 (15.52%) Repr. 1B (67.24%) Repr. 2 (18.97%)
precautionary statement codes	P203, P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501
hazard statements	H301 (93.1%): Toxic if swallowed [Danger Acute toxicity, oral] H315 (75.86%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (74.14%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (75.86%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H334 (74.14%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H336 (15.52%): May cause drowsiness or dizziness [Warning Specific target organ toxicity, single exposure; Narcotic effects] H360 (67.24%): May damage fertility or the unborn child [Danger Reproductive toxicity] H361 (18.97%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]

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About this item

IUPAC name	4-amino-3-(4-chlorophenyl)butanoic acid
canonical smiles	C1=CC(=CC=C1C(CC(=O)O)CN)Cl
inchi	InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
inchi key	KPYSYYIEGFHWSV-UHFFFAOYSA-N
molecular formula	C10H12ClNO2
synonyms	baclofen 1134-47-0 Lioresal 4-Amino-3-(4-chlorophenyl)butanoic acid Baclon
Compound Description	Baclofen appears as odorless or practically odorless white to off-white crystalline powder. Baclofen is a monocarboxylic acid that is butanoic acid substituted by an amino group at position 4 and a 4-chlorophenyl group at position 3. It acts as a central nervous system depressant, GABA agonist and muscle relaxant. It has a role as a muscle relaxant, a central nervous system depressant and a GABA agonist. It is a monocarboxylic acid, a primary amino compound, a member of monochlorobenzenes and a gamma-amino acid. It is a tautomer of a baclofen zwitterion. Baclofen is a gamma-aminobutyric acid agonist used as a skeletal muscle relaxant. Although originally designed in 1962 to treat epilepsy, baclofen was not effective in treating this condition but instead was shown to reduce spasticity in selected patients. Baclofen was reintroduced in 1971 as a treatment for spasticity and was later approved by the FDA in 1977. Baclofen is used to manage severe muscle spasms of cerebral or spinal cord origins, including multiple sclerosis and traumatic brain injury. Baclofen was investigated for use in alcohol dependence and withdrawal; however, evidence is limited and there is inconsistent evidence to suggest its clinical efficacy in managing alcohol dependence or withdrawal symptoms. Baclofen is a gamma-Aminobutyric Acid-ergic Agonist. The mechanism of action of baclofen is as a GABA A Agonist, and GABA B Agonist. Baclofen is a centrally acting muscle relaxant commonly prescribed for spasticity in patients with multiple sclerosis. Baclofen has not been linked to rare instances of mild, self-limited, clinically apparent liver injury. Baclofen is a synthetic chlorophenyl-butanoic acid derivative used to treat spasms due to spinal cord damage and multiple sclerosis, muscle-relaxing Baclofen acts as a gamma-aminobutyric acid agonist specific for GABA-B receptors. It acts at spinal and supraspinal sites, reducing excitatory transmission. Baclofen is a gamma-amino-butyric acid derivative used as a skeletal muscle relaxant. Baclofen stimulates GABA-B receptors leading to decreased frequency and amplitude of muscle spasms. It is especially useful in treating muscle spasticity associated with spinal cord injury. It appears to act primarily at the spinal cord level by inhibiting spinal polysynaptic afferent pathways and, to a lesser extent, monosynaptic afferent pathways. A GAMMA-AMINOBUTYRIC ACID derivative that is a specific agonist of GABA-B RECEPTORS. It is used in the treatment of MUSCLE SPASTICITY, especially that due to SPINAL CORD INJURIES. Its therapeutic effects result from actions at spinal and supraspinal sites, generally the reduction of excitatory transmission.

Computed Properties

Molecular Weight:	213.66 g/mol
XLogP3:	-1
Hydrogen Bond Donor Count:	2
Hydrogen Bond Acceptor Count:	3
Rotatable Bond Count:	4
Exact Mass:	213.0556563 g/mol
Monoisotopic Mass:	213.0556563 g/mol
Topological Polar Surface Area:	63.3 Å²
Heavy Atom Count:	14
Formal Charge:	0
Complexity:	191
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

hazard signal	Danger
hazard classes and categories	Acute Tox. 3 (93.1%) Skin Irrit. 2 (75.86%) Skin Sens. 1 (74.14%) Eye Irrit. 2 (75.86%) Resp. Sens. 1 (74.14%) STOT SE 3 (100%) STOT SE 3 (15.52%) Repr. 1B (67.24%) Repr. 2 (18.97%)
precautionary statement codes	P203, P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501
hazard statements	H301 (93.1%): Toxic if swallowed [Danger Acute toxicity, oral] H315 (75.86%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (74.14%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (75.86%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H334 (74.14%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H336 (15.52%): May cause drowsiness or dizziness [Warning Specific target organ toxicity, single exposure; Narcotic effects] H360 (67.24%): May damage fertility or the unborn child [Danger Reproductive toxicity] H361 (18.97%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]

Product No: BA3903

4-amino-3-(4-chlorophenyl)butanoic acid, 95%

Product No: BA3903

About this item

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CHEMICAL AND PHYSICAL PROPERTIES

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Product No: BA3903

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

SAFETY AND HAZARDS

Require a Sample Certificate of Analysis (COA) ?