Aloin, min.98% (HPLC)

Name: Aloin
Brand: Chempure

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CAS Number

1415-73-2

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IUPAC name	(10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
inchi	InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14+,17-,19+,20-,21+/m1/s1
inchi key	AFHJQYHRLPMKHU-OSYMLPPYSA-N
molecular formula	C21H22O9
synonyms	aloin 1415-73-2 Aloin A Barbaloin Barbaloin A
Compound Description	Aloin A is a C-glycosyl compound that is beta-D-glucopyranose in which the anomeric hydroxy group is replaced by a 4,5-dihydroxy-2--10-oxo-9,10-dihydroanthracen-9-yl moiety . It has a role as a metabolite and a laxative. It is a C-glycosyl compound, a member of anthracenes, a cyclic ketone and a member of phenols. Barbaloin has been reported in Aloe ferox, Aloe africana, and other organisms with data available. See also: Aloe Vera Leaf ; Frangula purshiana Bark ; Aloin .

Computed Properties

Molecular Weight:	418.4 g/mol
XLogP3:	-0.1
Hydrogen Bond Donor Count:	7
Hydrogen Bond Acceptor Count:	9
Rotatable Bond Count:	3
Exact Mass:	418.12638228 g/mol
Monoisotopic Mass:	418.12638228 g/mol
Topological Polar Surface Area:	168 Å²
Heavy Atom Count:	30
Formal Charge:	0
Complexity:	630
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	6
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

hazard signal	Warning
hazard classes and categories	Acute Tox. 4 (12.2%) Skin Irrit. 2 (87.8%) Eye Irrit. 2 (87.8%) STOT SE 3 (87.8%) Acute Tox. 4 (100%)
precautionary statement codes	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
hazard statements	H302 (12.2%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (87.8%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (87.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (87.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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IUPAC name	(10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
inchi	InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14+,17-,19+,20-,21+/m1/s1
inchi key	AFHJQYHRLPMKHU-OSYMLPPYSA-N
molecular formula	C21H22O9
synonyms	aloin 1415-73-2 Aloin A Barbaloin Barbaloin A
Compound Description	Aloin A is a C-glycosyl compound that is beta-D-glucopyranose in which the anomeric hydroxy group is replaced by a 4,5-dihydroxy-2--10-oxo-9,10-dihydroanthracen-9-yl moiety . It has a role as a metabolite and a laxative. It is a C-glycosyl compound, a member of anthracenes, a cyclic ketone and a member of phenols. Barbaloin has been reported in Aloe ferox, Aloe africana, and other organisms with data available. See also: Aloe Vera Leaf ; Frangula purshiana Bark ; Aloin .

Computed Properties

Molecular Weight:	418.4 g/mol
XLogP3:	-0.1
Hydrogen Bond Donor Count:	7
Hydrogen Bond Acceptor Count:	9
Rotatable Bond Count:	3
Exact Mass:	418.12638228 g/mol
Monoisotopic Mass:	418.12638228 g/mol
Topological Polar Surface Area:	168 Å²
Heavy Atom Count:	30
Formal Charge:	0
Complexity:	630
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	6
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

hazard signal	Warning
hazard classes and categories	Acute Tox. 4 (12.2%) Skin Irrit. 2 (87.8%) Eye Irrit. 2 (87.8%) STOT SE 3 (87.8%) Acute Tox. 4 (100%)
precautionary statement codes	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
hazard statements	H302 (12.2%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (87.8%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (87.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (87.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Product No: DT7939

Aloin, min.98% (HPLC)

Product No: DT7939

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

SAFETY AND HAZARDS

About this item

Documentation

Certificate of Analysis

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Product No: DT7939

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

SAFETY AND HAZARDS

Require a Sample Certificate of Analysis (COA) ?