Basic information
- CAS
5939-37-7- Standard SMILES
CN(Cc1nc2c(N)nc(N)nc2[nH]c1=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1- InChIKey
HODZDDDNGRLGSI-NSHDSACASA-N- Molecular formula
- C20H22N8O6
- Average molar mass
- 470.4 g/mol
- Monoisotopic mass
- 470.16623045
Names & identifiers
- Preferred name
- 7-Hydroxymethotrexate
- IUPAC
- (2S)-2-[[4-[(2,4-diamino-7-oxo-8H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
- English name
- 7-Hydroxy methotrexate
- Molecular formula
- C20H22N8O6
- Molecular weight
- 470.44
Names & synonyms
7-Hydroxymethotrexate5939-37-7X019Z9S1DLDTXSID70891503N-(4-(((2,4-Diamino-1,7-dihydro-7-oxo-6-pteridinyl)methyl)methylamino)benzoyl)-L-glutamic acidNSC-3809627-OH-methotrexateRefChem:914343DTXCID8010306042-((4-((2,4-diamino-7-keto-8H-pteridin-6-yl)methyl-methyl-amino)benzoyl)amino)glutaric acid7-Hydroxy Methotrexate7-Hydroxymethotrexat
Show more names
7-OH-MTXNSC380963NSC-380963ylamino)benzoyl)-7-HYDROXY METHOXTREXATEL-(+)-7-hydroxyamethopterin
(S)-2-(4-(((2,4-Diamino-7-oxo-7,8-dihydropteridin-6-yl)methyl)(methyl)amino)benzamido)pentanedioic acidNSC 380962C20H22N8O6Glutamic acid, N-(p-(((2,4-diamino-7-hydroxy-6-pteridinyl)methyl)methylamino)benzoyl)-Methotrexate Impurity 28NSC 380963UNII-X019Z9S1DLMethotrexate 7-Hydroxy Metabolite; (S)-2-(4-(((2,4-diamino-7-hydroxypteridin-6-yl)methyl)(methyl)amino)benzamido)pentanedioic acid
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- -0.8
- Topological polar surface area
- 226 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 9
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 830
Physicochemical properties
- Melting point
- 230 °C · 230°C dec.
- Boiling point
- 571.95 °C · 571.95°C (rough estimate)
- Density
- 1.4416 · 1.4416 (rough estimate)
- refractive index
- 1.691 · 1.6910 (estimate)
- storage temp.
- 20 °C · −20°C
- solubility
- DMSO: slightly soluble,Ethanol: slightly soluble
- form
- A solid
- pka
- 3.48 · 3.48±0.10(Predicted)
- Stability
- Hygroscopic
- CAS DataBase Reference
- 5939 · 5939-37-7
- FDA UNII
- 19 Z9S1DL · X019Z9S1DL
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
- RTECS
- 1000000 · MA1000000
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
- rtecs
- MA1000000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Inhibitors of the enzyme, dihydrofolate reductase (TETRAHYDROFOLATE DEHYDROGENASE), which converts dihydrofolate (FH2) to tetrahydrofolate (FH4). They are frequently used in cancer chemotherapy. (From AMA, Drug Evaluations Annual, 1994, p2033)
Tissue LocationsKidney
Cellular LocationsCytoplasm
Applications
Uses7-Hydroxy Methotrexate is a metabolite of Methotrexate, which is used as a antineoplastic and antirheumatic.
Suppliers37 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
成都梓永智研生物科技有限公司17780686372 · [email protected]
InvivoChem中国13549236410 · [email protected]
北京博奥森生物技术有限公司400-901-9800 18611424007 · [email protected]
佛山宝诺生物科技有限公司0757-85921206 18520245316 · [email protected]
湖北扬信医药科技有限公司0714-3999001 19171453112 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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