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 |
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: | 76.1Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.3 |
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