(2S)-2-{[(3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl]formamido}-3-phenylpropanoic acid

• ChemBase ID: 132025
• Molecular Formular: C20H19NO6
• Molecular Mass: 369.36796
• Monoisotopic Mass: 369.12123733
• SMILES: C[C@@H]1Cc2ccc(c(c2C(=O)O1)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• Canonical SMILES: C[C@H]1OC(=O)c2c(C1)ccc(c2O)C(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C20H19NO6/c1-11-9-13-7-8-14(17(22)16(13)20(26)27-11)18(23)21-15(19(24)25)10-12-5-3-2-4-6-12/h2-8,11,15,22H,9-10H2,1H3,(H,21,23)(H,24,25)/t11-,15+/m1/s1
• InChIKey: DAEYIVCTQUFNTM-ABAIWWIYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl]formamido}-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-{[(3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-2-benzopyran-7-yl]formamido}-3-phenylpropanoic acid
• Synonyms: Ochratoxin B; Ochratoxin B solution; 赭曲霉素 B 溶液

Database IDs

• CAS Number: 4825-86-9
• EC Number: 200-835-2
• MDL Number: MFCD00133680
• PubChem SID: 24897940; 162226302
• PubChem CID: 20966

CALCULATED PROPERTIES

• Acid pKa: 3.1589692
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6907457
• LogD (pH = 7.4): 0.51493925
• Log P: 4.0070114
• Molar Refractivity: 96.9652 cm^3
• Polarizability: 36.834732 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 2 °C; 35.6 °F

Safety Information

• RTECS: AY6825000
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 3462
• German water hazard class: 2; 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 11-20/21/22-36; 22-36/37/38
• Safety Statements: 16-36/37; 26-36
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H319-H332; H301-H315-H319-H335
• GHS Precautionary statements: P210-P280-P305 + P351 + P338; P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3462 6.1/PG 3
• Storage Temperature: -20°C; 2-8°C

Product Information

• Concentration: 10 μg/mL in acetonitrile
• Grade: analytical standard, for environmental analysis
• Biological Source: from Aspergillus ochraceus
• Empirical Formula (Hill Notation): C20H19NO6

DETAILS

Sigma Aldrich - 32411

General description
Certan Vial