2-Cyanoethyl 3-Aminocrotonate - CAS 43107-08-0

Catalog:	BB062664
Product Name:	2-Cyanoethyl 3-Aminocrotonate
CAS:	43107-08-0
Synonyms:	3-Amino-2-butenoic Acid 2-Cyanoethyl Ester; 2-Cyanoethyl 3-Amino-2-butenoate; 2-Cyanoethyl β-Aminocrotonate; 3-Aminocrotonic Acid 2-Cyanoethyl Ester

Technical Data

IUPAC Name:	2-cyanoethyl (Z)-3-aminobut-2-enoate
Description:	2-Cyanoethyl 3-aminocrotonate is an intermediate in the synthesis of 3-O-Desethyl-5-O-desmethyl Amlodipine (D291305). 3-O-Desethyl-5-O-desmethyl Amlodipine is an impurity of Amlodipine (A633495), which is a dihydropyridine calcium channel blocker.
Molecular Weight:	154.17
Molecular Formula:	C7H10N2O2
Canonical SMILES:	CC(=CC(=O)OCCC#N)N
InChI:	InChI=1S/C7H10N2O2/c1-6(9)5-7(10)11-4-2-3-8/h5H,2,4,9H2,1H3/b6-5-
InChI Key:	QTKRICXKOUIGOK-WAYWQWQTSA-N
Solubility:	Dichloromethane; Methanol
Appearance:	Beige Solid
References:	Arrowsmith, J.E., et al. J. Med. Chem., 29, 1696 (1986); Burges, R.A., et al. J. Cardiovasc. Pharmacol., 9, 110 (1987); Haria, M., et al. Drugs, 50, 560 (1995).

Complexity:	212
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	154.074227566
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	154.074227566
Rotatable Bond Count:	4
Topological Polar Surface Area:	76.1Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.3