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Product No: BG5631

N-Benzyl-2-cyano-3-(3,4-dihydroxyphenyl)acrylamide, 98%

Name: N-Benzyl-2-cyano-3-(3,4-dihydroxyphenyl)acrylamide
Brand: Chempure

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CAS Number

134036-52-5

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IUPAC name	(E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide
canonical smiles	C1=CC=C(C=C1)CNC(=O)C(=CC2=CC(=C(C=C2)O)O)C#N
inchi	InChI=1S/C17H14N2O3/c18-10-14(8-13-6-7-15(20)16(21)9-13)17(22)19-11-12-4-2-1-3-5-12/h1-9,20-21H,11H2,(H,19,22)/b14-8+
inchi key	TUCIOBMMDDOEMM-RIYZIHGNSA-N
molecular formula	C17H14N2O3
synonyms	133550-30-8 AG-490 Tyrphostin B42 Tyrphostin AG 490 AG 490
Compound Description	Tyrphostin B42 is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of -2-cyano-3-prop-2-enoic acid with the amino group of benzylamine. It has a role as an EC 2.7.10.2 inhibitor, an antioxidant, a STAT3 inhibitor, an anti-inflammatory agent, an apoptosis inducer and a geroprotector. It is an enamide, a monocarboxylic acid amide, a nitrile, a member of catechols and a secondary carboxamide. Tyrphostin B42 is a member of the tyrphostin family of tyrosine kinase inhibitors that inhibits epidermal growth factor receptor, blocks leukemic cell growth in vitro and in vivo by inducing programmed cell death. Inhibits the constitutive activation of STAT-3 DNA binding and IL-2-induced growth of Mycosis fungoides tumor cells.

Computed Properties

Molecular Weight:	294.30 g/mol
XLogP3:	2.4
Hydrogen Bond Donor Count:	3
Hydrogen Bond Acceptor Count:	4
Rotatable Bond Count:	4
Exact Mass:	294.10044231 g/mol
Monoisotopic Mass:	294.10044231 g/mol
Topological Polar Surface Area:	93.4 Å²
Heavy Atom Count:	22
Formal Charge:	0
Complexity:	460
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

Related Compounds

N-Caffeoyltyramine

Tyrphostin B42

(E)-2-cyano-N-[4-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide

Dimeric Tyrphostin 3

Tyrphostin AG 537

Tyrphostin AG 835

Tyrphostin AG 698

Tyrphostin B56

Tyrphostin AG 555

Tyrphostin B44, (-) enantiomer

2-Cyano-3-(3,4-dihydroxyphenyl)-N-(phenylmethyl)-2-propenamide

(E)-2-cyano-N-[6-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]hexyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide

2-thiophen-2-ylethyl (E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoate

3-(3,4-Dihydroxyphenyl)-N-phenethylpropenamide, (E)-

(E)-N-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enamide

hazard signal	Danger
hazard classes and categories	Acute Tox. 3 (100%) Aquatic Acute 1 (97.44%)
precautionary statement codes	P264, P270, P273, P301+P316, P321, P330, P391, P405, and P501
hazard statements	H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H400 (97.44%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

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Certificate of Analysis

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*This document is like a lab demo—an example Certificate of Analysis (COA) that showcases what a COA looks like but may not match the latest batch in all its glory. Think of it as a chemistry experiment: close, but not quite the final reaction!

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About this item

IUPAC name	(E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide
canonical smiles	C1=CC=C(C=C1)CNC(=O)C(=CC2=CC(=C(C=C2)O)O)C#N
inchi	InChI=1S/C17H14N2O3/c18-10-14(8-13-6-7-15(20)16(21)9-13)17(22)19-11-12-4-2-1-3-5-12/h1-9,20-21H,11H2,(H,19,22)/b14-8+
inchi key	TUCIOBMMDDOEMM-RIYZIHGNSA-N
molecular formula	C17H14N2O3
synonyms	133550-30-8 AG-490 Tyrphostin B42 Tyrphostin AG 490 AG 490
Compound Description	Tyrphostin B42 is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of -2-cyano-3-prop-2-enoic acid with the amino group of benzylamine. It has a role as an EC 2.7.10.2 inhibitor, an antioxidant, a STAT3 inhibitor, an anti-inflammatory agent, an apoptosis inducer and a geroprotector. It is an enamide, a monocarboxylic acid amide, a nitrile, a member of catechols and a secondary carboxamide. Tyrphostin B42 is a member of the tyrphostin family of tyrosine kinase inhibitors that inhibits epidermal growth factor receptor, blocks leukemic cell growth in vitro and in vivo by inducing programmed cell death. Inhibits the constitutive activation of STAT-3 DNA binding and IL-2-induced growth of Mycosis fungoides tumor cells.

Computed Properties

Molecular Weight:	294.30 g/mol
XLogP3:	2.4
Hydrogen Bond Donor Count:	3
Hydrogen Bond Acceptor Count:	4
Rotatable Bond Count:	4
Exact Mass:	294.10044231 g/mol
Monoisotopic Mass:	294.10044231 g/mol
Topological Polar Surface Area:	93.4 Å²
Heavy Atom Count:	22
Formal Charge:	0
Complexity:	460
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

Related Compounds

N-Caffeoyltyramine

Tyrphostin B42

(E)-2-cyano-N-[4-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide

Dimeric Tyrphostin 3

Tyrphostin AG 537

Tyrphostin AG 835

Tyrphostin AG 698

Tyrphostin B56

Tyrphostin AG 555

Tyrphostin B44, (-) enantiomer

2-Cyano-3-(3,4-dihydroxyphenyl)-N-(phenylmethyl)-2-propenamide

(E)-2-cyano-N-[6-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]hexyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide

2-thiophen-2-ylethyl (E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoate

3-(3,4-Dihydroxyphenyl)-N-phenethylpropenamide, (E)-

(E)-N-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enamide

hazard signal	Danger
hazard classes and categories	Acute Tox. 3 (100%) Aquatic Acute 1 (97.44%)
precautionary statement codes	P264, P270, P273, P301+P316, P321, P330, P391, P405, and P501
hazard statements	H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H400 (97.44%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

Product No: BG5631

N-Benzyl-2-cyano-3-(3,4-dihydroxyphenyl)acrylamide, 98%

Product No: BG5631

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

About this item

Documentation

Certificate of Analysis

Require a Sample Certificate of Analysis (COA) ?

Reviews

Product No: BG5631

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

Require a Sample Certificate of Analysis (COA) ?