ChemSpider 2D Image | MFCD27665512 | C1913CH19D3N8O5

MFCD27665512

  • Molecular FormulaC1913CH19D3N8O5
  • Average mass458.450 Da
  • Monoisotopic mass458.193512 Da
  • ChemSpider ID49073445

  • defined stereocentres - 1 of 1 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

[13C,2H3]-Methotrexate
Acide N-(4-{[(2,4-diamino-6-ptéridinyl)méthyl][(13C,2H3)méthyl]amino}benzoyl)-L-glutamique [French] [ACD/IUPAC Name]
L-Glutamic acid, N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methyl-13C-d3-amino]benzoyl]- [ACD/Index Name]
Methotrexate-(methyl-13C,d3)
MFCD27665512
N-(4-{[(2,4-Diamino-6-pteridinyl)methyl][(13C,2H3)methyl]amino}benzoyl)-L-glutamic acid [ACD/IUPAC Name]
N-(4-{[(2,4-Diamino-6-pteridinyl)methyl][(13C,2H3)methyl]amino}benzoyl)-L-glutaminsäure [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.738
Molar Refractivity: 119.0±0.3 cm3
#H bond acceptors:
#H bond donors:
#Freely Rotating Bonds:
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area:
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 96.5±3.0 dyne/cm
Molar Volume: 295.7±3.0 cm3

Click to predict properties on the Chemicalize site


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