Basic information
- CAS
5472-96-8- Standard SMILES
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1Cl- InChIKey
IYLMHKCROXNDKO-LBPRGKRZSA-N- Molecular formula
- C20H21ClN8O5
- Average molar mass
- 488.9 g/mol
- Monoisotopic mass
- 488.1323435
Overview
RN given refers to (L-(+))-isomer; RN for cpd without isomeric designation not available 3/89
Names & identifiers
- Preferred name
- 3'-Chloromethotrexate
- IUPAC
- 2-[[3-chloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
- English name
- 3'-chloromethotrexate
- Molecular formula
- C20H21ClN8O5
- Molecular weight
- 488.88
Names & synonyms
3'-ChloromethotrexateRefChem:903435472-96-83'-Cloromethotrexate3'-ChloroamethopterinSKI 23338NSC29631NSC 29631NSC-29631AI3-50533Glutamic acid,4-diamino-6-pteridinyl)methyl]-methylamino)benzoyl]-L-Glutamic acid,4-diamino-6-pterinyl)methyl]methylamino]benzoyl]-
Show more names
3' Chloromethotrexate,3'ChloromethotrexateL-Glutamic acid, N-[3-chloro-4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-
Glutamic acid,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-, L- (P)-L-Glutamic acid, N-(3-chloro-4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-L-Glutamic acid, N-(3-chloro-4-(((2,4-diamino-6-pterinyl)methyl)methylamino)benzoyl)-Glutamic acid, N-(3-chloro(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-, L- (P)-
Database identifiers
- CAS
5472-96-8- PubChem CID
- 97703
Properties
Computed structural properties
- XLogP
- -1.2
- Topological polar surface area
- 211 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 9
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 748
Physicochemical properties
- Density
- 1.589 · 1.589±0.06 g/cm3(Predicted)
- pka
- 3.46 · 3.46±0.10(Predicted)
Chemistry & industry
Suppliers3 total
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]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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