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

METHOTREXATE 1-METHYL ESTER

  • Molecular FormulaC21H24N8O5
  • Average mass468.466 Da
  • Monoisotopic mass468.186981 Da
  • ChemSpider ID57480734

More details:

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

4-[(4-{[(2,4-Diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)amino]-5-methoxy-5-oxopentanoic acid (non-preferred name) [ACD/IUPAC Name]
4-[(4-{[(2,4-Diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)amino]-5-methoxy-5-oxopentansäure (non-preferred name) [German] [ACD/IUPAC Name]
66147-29-3 [RN]
67022-39-3 [RN]
Acide 4-[(4-{[(2,4-diamino-6-ptéridinyl)méthyl](méthyl)amino}benzoyl)amino]-5-méthoxy-5-oxopentanoïque (non-preferred name) [French] [ACD/IUPAC Name]
Glutamic acid, N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-, 1-methyl ester [ACD/Index Name]
METHOTREXATE 1-METHYL ESTER
4-[(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL)AMINO}PHENYL)FORMAMIDO]-5-METHOXY-5-OXOPENTANOIC ACID
Methotrexate ??-methyl ester
Methotrexate γ-methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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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