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Substance Name: Methotrexate diethyl ester
RN: 43170-88-3
UNII: JTM482599Z
InChIKey: MZRRIAJJDAPQRO-KRWDZBQOSA-N

Molecular Formula

  • C24-H30-N8-O5

Molecular Weight

  • 510.552
 
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Names and Synonyms

Results Name

  • Methotrexate diethyl ester

Name of Substance

  • Diethyl methotrexate

Synonyms

  • Diethyl methotrexate
  • EC 256-127-9
  • EINECS 256-127-9
  • UNII-JTM482599Z

Systematic Name

  • Diethyl N-(4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-L-glutamate

Registry Numbers

CAS Registry Number

  • 43170-88-3

FDA UNII

  • JTM482599Z

System Generated Number

  • 0043170883

Structure Descriptors

InChI

1S/C24H30N8O5/c1-4-36-18(33)11-10-17(23(35)37-5-2)29-22(34)14-6-8-16(9-7-14)32(3)13-15-12-27-21-19(28-15)20(25)30-24(26)31-21/h6-9,12,17H,4-5,10-11,13H2,1-3H3,(H,29,34)(H4,25,26,27,30,31)/t17-/m0/s1

InChIKey

MZRRIAJJDAPQRO-KRWDZBQOSA-N

Smiles

CCOC(=O)CC[C@@H](C(=O)OCC)NC(=O)c1ccc(cc1)N(C)Cc2cnc3c(n2)c(nc(n3)N)N

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 0.98 (none)   EXP
Water Solubility 89.2 mg/L 25 EST
Vapor Pressure 1.98E-17 mm Hg 25 EST
Henry's Law Constant 2.78E-26 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 3.15E-10 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.