Basic information
- CAS
528-74-5- Standard SMILES
CN(Cc1cnc2nc(N)nc(N)c2n1)c1c(Cl)cc(C(=O)NC(CCC(=O)O)C(=O)O)cc1Cl- InChIKey
MCEHFIXEKNKSRW-UHFFFAOYSA-N- Molecular formula
- C20H20Cl2N8O5
- Average molar mass
- 523.3 g/mol
- Monoisotopic mass
- 522.0933712
Names & identifiers
- Preferred name
- 3',5'-Dichloromethotrexate; Methotrexate, dichloro-; NSC 145883; NSC 29630
- IUPAC
- 2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
- English name
- Dichloromethotrexate
- Molecular formula
- C20H20Cl2N8O5
- Molecular weight
- 523.33
Names & synonyms
Glutamic acid,5-dichloro-4-([(2,4-diamino-6-pteridinyl)methyl]methylamino)benzoyl)-Glutamic acid,5-dichloro-4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-Amethopterin,5'-dicloro-Amethopterin,5'-dichloro-CHEMBL33308SCHEMBL1600423',5'-Dichloromethotrexate; Methotrexate, dichloro-; NSC 145883; NSC 29630WLN: T66 BN DN GN JNJ CZ EZ H1N1&R BG FG DVMYVQ2VQN-[3,4-diamino-6-pteridinylmethyl)methylamino]benzoyl]glutamic acidGlutamic acid,5-dichloro-4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-, L-L-Glutamic acid,5-dichloro-4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-NSC-29630
Show more names
NSC 29630Aids006949NCI-C-04875Aids-0069493988-B-129-4DichloromethotrexateDichloroamethopterin3',5'-Dichloroaminopterin3',5'-dichloromethotrexate
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 211 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 9
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 770
Physicochemical properties
- Density
- 1.9183 · 1.9183 (rough estimate)
- refractive index
- 1.735 · 1.7350 (estimate)
- pka
- 3.44 · 3.44±0.10(Predicted)
- FDA UNII
- 29 NS58S465 · 29NS58S465
- NCI Drug Dictionary
- dichloromethotrexate
- EPA Substance Registry System
- 3 · 3',5'-Dichloromethotrexate (528-74-5)
- Toxicity
- 50 intraperitoneal · LD50 intraperitoneal in mouse: 655mg/kg
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 intraperitoneal in mouse: 655mg/kg
Chemistry & industry
Applications
General DescriptionLight yellow or yellow powder.
Suppliers5 total
赛纳斯特化学（欢迎点击联系）021-60343070
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
陕西缔都医药化工有限公司+86-29-87569266 +86-17392581500 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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