N-{[(3R)-5-Chloro-8-hydroxy-3-(hydroxymethyl)-1-oxo-3,4-dihydro-1H-isochromen-7-yl]carbonyl}-L-phenylalanine
[CAS# 85911-04-2]

Identification

• Name: N-{[(3R)-5-Chloro-8-hydroxy-3-(hydroxymethyl)-1-oxo-3,4-dihydro-1H-isochromen-7-yl]carbonyl}-L-phenylalanine
• Synonyms: 10-Hydroxyochratoxin A; L-Phenylalanine, N-((5-chloro-3,4-dihydro-8-hydroxy-3-(hydroxymethyl)-1-oxo-1H-2-benzopyran-7-yl)carbonyl)-, (R)-
• Molecular Formula: C₂₀H₁₈ClNO₇
• Molecular Weight: 419.81
• CAS Registry Number: 85911-04-2
• SMILES: O=C(O)[C@@H](NC(=O)c1c(O)c2c(c(Cl)c1)C[C@@H](OC2=O)CO)Cc3ccccc3
• InChI: 1S/C20H18ClNO7/c21-14-8-13(17(24)16-12(14)7-11(9-23)29-20(16)28)18(25)22-15(19(26)27)6-10-4-2-1-3-5-10/h1-5,8,11,15,23-24H,6-7,9H2,(H,22,25)(H,26,27)/t11-,15+/m1/s1
• InChIKey: GHTAWZGQTQGHOQ-ABAIWWIYSA-N

Properties

• Density: 1.49g/cm³ (Cal.)
• Boiling point: 685.291°C at 760 mmHg (Cal.)
• Flash point: 368.251°C (Cal.)