(2S)-2-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl]formamido}-3-(2H5)phenylpropanoic acid

• ChemBase ID: 156330
• Molecular Formular: C20H18ClNO6
• Molecular Mass: 403.81302
• Monoisotopic Mass: 403.08226498
• SMILES: c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)c1cc(c2c(c1O)C(=O)O[C@@H](C2)C)Cl
• Canonical SMILES: C[C@H]1OC(=O)c2c(C1)c(Cl)cc(c2O)C(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15+/m1/s1
• InChIKey: RWQKHEORZBHNRI-BMIGLBTASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl]formamido}-3-(^2H₅)phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-2-benzopyran-7-yl]formamido}-3-(^2H₅)phenylpropanoic acid
• Synonyms: Ochratoxin A-d5 solution; 赭曲霉素 A-d5 溶液

Database IDs

• CAS Number: 666236-28-8
• EC Number: 200-835-2
• MDL Number: MFCD09265279
• PubChem SID: 24860452; 162250468
• PubChem CID: 16212146

CALCULATED PROPERTIES

• Acid pKa: 3.1733449
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.307228
• LogD (pH = 7.4): 1.0533841
• Log P: 4.611056
• Molar Refractivity: 101.77 cm^3
• Polarizability: 38.782803 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
• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1648
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20/21/22-36
• Safety Statements: 16-36/37
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H319-H332
• GHS Precautionary statements: P210-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1648 3/PG 2
• Storage Temperature: -20°C

Product Information

• Concentration: 100 μg/mL in acetonitrile
• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C20D5H13ClNO6