Basic information
- CAS
27046-19-1- Standard SMILES
O=C1CCOP(=O)(N(CCCl)CCCl)N1- InChIKey
VBMZHOCORXMDJU-UHFFFAOYSA-N- Molecular formula
- C7H13Cl2N2O3P
- Average molar mass
- 275.07 g/mol
- Monoisotopic mass
- 274.0040847
Overview
4-Ketocyclophosphamide is a nitrogen mustard.
Names & identifiers
- Preferred name
- 4-Ketocyclophosphamide
- IUPAC
- 2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-one
- English name
- 4-ketocyclophosphamide
- Molecular formula
- C7H13Cl2N2O3P
- Molecular weight
- 275.07
Names & synonyms
4-Ketocyclophosphamide27046-19-14-OxocyclophosphamideN9DU5QVF19NSC-139488DTXSID5010310772-(Bis(2-chloroethyl)amino)tetrahydro-4H-1,3,2-oxazaphosphorin-4-one 2-oxide2-(bis(2-chloroethyl)amino)-2-oxo-1,3,2$l^(5)-oxazaphosphinan-4-one2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2$l^{5}-oxazaphosphinan-4-oneRefChem:99536DTXCID4015161154-Oxo Cyclophosphamide
Show more names
4-oxy-cyclophosphamide4-ketocyclophosphamide mustard2-[Bis(2-chloroethyl)aMino]tetrahydro-2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-one2-[Bis(2-chloroethyl)amino]tetrahydro-4H-1,3,2-oxazaphosphorin-4-one 2-oxide4H-1,3,2-Oxazaphosphorin-4-one, 2-[bis(2-chloroethyl)amino]tetrahydro-, 2-oxide
Oxo-EndoxanAsta 5160NSC 139488CCRIS 51282-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaphosphinan-4-one4H-1,3,2-Oxazaphosphorin-4-one, 2-(bis(2-chloroethyl)amino)tetrahydro-, 2-oxideUNII-N9DU5QVF19BRN 5582971
Database identifiers
- CAS
27046-19-1- PubChem CID
- 33676
- DTXSID
DTXSID501031077- ChEMBL
CHEMBL3544546- ChEBI
CHEBI:1887- UNII
- N9DU5QVF19
- Nikkaji
- J78.702G
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 58.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 271
Physicochemical properties
- Melting point
- 139 · 139-141°C
- Density
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Hygroscopic, -20°C Freezer, Under Inert Atmosphere
- solubility
- DMSO: slightly soluble,Methanol: slightly soluble
- form
- A solid
- pka
- 12.02 · 12.02±0.20(Predicted)
- FDA UNII
- 9 DU5QVF19 · N9DU5QVF19
Chemistry & industry
Pharmacology
Tissue LocationsKidney
Metabolite PathwaysCyclophosphamide Action Pathway
Applications
UsesA minor metabolite of Cyclophosphamide (C988580).
Suppliers19 total
艾吉析科技（上海）有限公司17717235263 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
Cato Research Chemicals Inc.020-81960175 · [email protected]
TLC梯尔希（南京）药物研发有限公司18012923235 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
BOC Sciences16314854226 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
深圳市丽晶生化科技有限公司0755-85201366 18938635012 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
湖北摩科化学有限公司18627753421; 18627756402 · [email protected]
Aladdin Scientific[email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
南京世洲生物科技有限公司17301488900 · [email protected]
Additional notes
DefinitionChEBI: 4-Ketocyclophosphamide is a nitrogen mustard.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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