ChemSpider 2D Image | METHOTREXATE 1-METHYL ESTER | C21H24N8O5

METHOTREXATE 1-METHYL ESTER

  • Molecular FormulaC21H24N8O5
  • Average mass468.466 Da
  • Monoisotopic mass468.186981 Da
  • ChemSpider ID32697861

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4S)-4-[(4-{[(2,4-Diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)amino]-5-methoxy-5-oxopentanoic acid [ACD/IUPAC Name]
(4S)-4-[(4-{[(2,4-Diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)amino]-5-methoxy-5-oxopentansäure [German] [ACD/IUPAC Name]
66147-29-3 [RN]
Acide (4S)-4-[(4-{[(2,4-diamino-6-ptéridinyl)méthyl](méthyl)amino}benzoyl)amino]-5-méthoxy-5-oxopentanoïque [French] [ACD/IUPAC Name]
L-Glutamic acid, N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-, 1-methyl ester [ACD/Index Name]
METHOTREXATE 1-METHYL ESTER
(4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid
Methotrexate α-Methyl Ester

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

5NL2U9S7K1 [DBID]
UNII:5NL2U9S7K1 [DBID]
UNII-5NL2U9S7K1 [DBID]

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: 1.698
Molar Refractivity: 123.8±0.3 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 1.05
ACD/LogD (pH 5.5): -0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.08
ACD/LogD (pH 7.4): -2.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 200 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 83.1±3.0 dyne/cm
Molar Volume: 321.1±3.0 cm3

Click to predict properties on the Chemicalize site


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