ChemSpider 2D Image | O-METHYLOCHRATOXIN A, METHYL ESTER | C22H22ClNO6

O-METHYLOCHRATOXIN A, METHYL ESTER

  • Molecular FormulaC22H22ClNO6
  • Average mass431.866 Da
  • Monoisotopic mass431.113556 Da
  • ChemSpider ID64884262

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Methyl N-[(5-chloro-8-methoxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-7-yl)carbonyl]phenylalaninate [ACD/IUPAC Name]
Methyl-N-[(5-chlor-8-methoxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-7-yl)carbonyl]phenylalaninat [German] [ACD/IUPAC Name]
N-[(5-Chloro-8-méthoxy-3-méthyl-1-oxo-3,4-dihydro-1H-isochromén-7-yl)carbonyl]phénylalaninate de méthyle [French] [ACD/IUPAC Name]
O-METHYLOCHRATOXIN A, METHYL ESTER
Phenylalanine, N-[(5-chloro-3,4-dihydro-8-methoxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl]-, methyl ester [ACD/Index Name]
4825-87-0 [RN]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C7I7J73G4L [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 609.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.6±3.0 kJ/mol
Flash Point: 322.6±31.5 °C
Index of Refraction: 1.573
Molar Refractivity: 110.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 412.44
ACD/KOC (pH 5.5): 2592.28
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 412.44
ACD/KOC (pH 7.4): 2592.25
Polar Surface Area: 91 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 334.2±3.0 cm3

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