N-[(1-Cyano-4-hydroxy-3-isoquinolinyl)carbonyl]-L-alanine
[CAS# 945739-64-0]

Identification

• Name: N-[(1-Cyano-4-hydroxy-3-isoquinolinyl)carbonyl]-L-alanine
• Synonyms: (S)-2-(1-cyano-4-hydroxyisoquinoline-3-carboxamido)propanoic acid
• Molecular Formula: C₁₄H₁₁N₃O₄
• Molecular Weight: 285.25
• CAS Registry Number: 945739-64-0
• SMILES: C[C@@H](C(=O)O)NC(=O)c1c(c2ccccc2c(n1)C#N)O
• InChI: 1S/C14H11N3O4/c1-7(14(20)21)16-13(19)11-12(18)9-5-3-2-4-8(9)10(6-15)17-11/h2-5,7,18H,1H3,(H,16,19)(H,20,21)/t7-/m0/s1
• InChIKey: XFDRTANSBXAQCX-ZETCQYMHSA-N

Properties

• Density: 1.509g/cm³ (Cal.)
• Boiling point: 717.365°C at 760 mmHg (Cal.)
• Flash point: 387.649°C (Cal.)
• Refractive index: 1.689 (Cal.)