DICHLOROMETHOTREXATE

(2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid

CAS: 528-74-5

Molecular Formula	`C20H20Cl2N8O5`
Molecular Weight	523.3 g/mol
LogP	-0.1
Topological Polar Surface Area	211.0 A2
Hydrogen Bond Donors	5
Hydrogen Bond Acceptors	12
Rotatable Bonds	9
Exact Mass	522.0934
Heavy Atoms	35
Complexity	770.0

Chemical Identifiers

CAS Number	528-74-5
SMILES	`CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=C(C=C(C=C3Cl)C(=O)NC(CCC(=O)O)C(=O)O)Cl`
InChIKey	`MCEHFIXEKNKSRW-LBPRGKRZSA-N`

📖 Product Overview

DICHLOROMETHOTREXATE (CAS: 528-74-5) is a chemical compound with molecular formula C20H20Cl2N8O5 and molecular weight 523.3 g/mol. Its IUPAC systematic name is (2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid. LogP -0.1 Topological Polar Surface Area 211.0 A2 Hydrogen Bond Donors 5 Hydrogen Bond Acceptors 12 Rotatable Bonds 9 Exact Mass 522.0934 Heavy Atoms 35 Complexity 770.0 InChI Key: MCEHFIXEKNKSRW-LBPRGKRZSA-N. SMILES: CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=C(C=C(C=C3Cl)C(=O)NC(CCC(=O)O)C(=O)O)Cl.

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Safety Data Sheet (MSDS / SDS) View the Laboratory Chemical Safety Summary (LCSS) on PubChem — includes GHS classifications, hazard statements, first aid measures, and handling precautions.

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