Ochratoxin A-O-Methyl, Methyl Ester
[CAS# 4825-87-0]

Identification

• Name: Ochratoxin A-O-Methyl, Methyl Ester
• Synonyms: Methyl (2S)-2-[[(3R)-5-Chloro-8-Methoxy-3-Methyl-1-Oxo-Isochroman-7-Carbonyl]Amino]-3-Phenyl-Propanoate; (2S)-2-[[[(3R)-5-Chloro-8-Methoxy-3-Methyl-1-Oxo-7-Isochromanyl]-Oxomethyl]Amino]-3-Phenylpropanoic Acid Methyl Ester; (2S)-2-[[(3R)-5-Chloro-1-Keto-8-Methoxy-3-Methyl-Isochroman-7-Carbonyl]Amino]-3-Phenyl-Propionic Acid Methyl Ester
• Molecular Formula: C₂₂H₂₂ClNO₆
• Molecular Weight: 431.87
• CAS Registry Number: 4825-87-0
• SMILES: [C@H](C(=O)OC)(NC(=O)C2=CC(=C1C[C@H](OC(C1=C2OC)=O)C)Cl)CC3=CC=CC=C3
• InChI: 1S/C22H22ClNO6/c1-12-9-14-16(23)11-15(19(28-2)18(14)22(27)30-12)20(25)24-17(21(26)29-3)10-13-7-5-4-6-8-13/h4-8,11-12,17H,9-10H2,1-3H3,(H,24,25)/t12-,17+/m1/s1
• InChIKey: RCTSSFFIVYPOQC-PXAZEXFGSA-N

Properties

• Density: 1.292g/cm³ (Cal.)
• Boiling point: 609.761°C at 760 mmHg (Cal.)
• Flash point: 322.572°C (Cal.)