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2-Cyano-3-(3,4,5-trimethoxyphenyl)propionic Acid

2-Cyano-3-(3,4,5-trimethoxyphenyl)propionic Acid - CAS 42864-52-8

Catalog:	BB025258
Product Name:	2-Cyano-3-(3,4,5-trimethoxyphenyl)propionic Acid
CAS:	42864-52-8
Synonyms:	2-cyano-3-(3,4,5-trimethoxyphenyl)propanoic acid; 2-cyano-3-(3,4,5-trimethoxyphenyl)propanoic acid

Technical Data

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Computed Properties

IUPAC Name:	2-cyano-3-(3,4,5-trimethoxyphenyl)propanoic acid
Description:	2-Cyano-3-(3,4,5-trimethoxyphenyl)propionic Acid (CAS# 42864-52-8 ) is a useful research chemical.
Molecular Weight:	265.26
Molecular Formula:	C13H15NO5
Canonical SMILES:	COC1=CC(=CC(=C1OC)OC)CC(C#N)C(=O)O
InChI:	InChI=1S/C13H15NO5/c1-17-10-5-8(4-9(7-14)13(15)16)6-11(18-2)12(10)19-3/h5-6,9H,4H2,1-3H3,(H,15,16)
InChI Key:	RKQHMXZJCSRJFN-UHFFFAOYSA-N

Publication Number	Title	Priority Date
US-4144263-A	Benzyl cyanoacetals	19760609
US-4216319-A	Synthesis of 2,4-diamino-5-benzylpyrimidines using benzyl cyanoacetal intermediates	19760609
YU-313873-A	Process for preparing in position 2 substituted derivat ves of the ethyl ester of 2-(3,4,5-trimethoxybenzyl)-cyano acetic acid	19731204
YU-35436-B	Process for preparing in position 2 substituted derivatives of the thyl ester of 2-(3,4,5-trimethoxy benzyl)-cyanoacetic acid	19731204
US-RE29467-E	Benzylcyano-amides	19711220

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Complexity:	336
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	265.09502258
Formal Charge:	0
Heavy Atom Count:	19
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	265.09502258
Rotatable Bond Count:	6
Topological Polar Surface Area:	88.8
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6