Chlorambucil half mustard
Basic information
- CAS
116505-53-4- Standard SMILES
O=C(O)CCCc1ccc(NCCCl)cc1- InChIKey
JKJKVYIHGWHFSO-UHFFFAOYSA-N- Molecular formula
- C12H16ClNO2
- Average molar mass
- 241.71 g/mol
- Monoisotopic mass
- 241.0869564
Overview
structure in first source
Names & identifiers
- Preferred name
- Chlorambucil half mustard
- IUPAC
- 4-[4-(2-chloroethylamino)phenyl]butanoic acid
- English name
- Chlorambucil half mustard
- Molecular formula
- C12H16ClNO2
- Molecular weight
- 241.71
Names & synonyms
Chlorambucil half mustard116505-53-4Monochloroethyl chlorambucil4-((2-Chloroethyl)amino)benzenebutanoic acid4Y8DQR959RBenzenebutanoic acid, 4-((2-chloroethyl)amino)-DTXSID60151406RefChem:125260DTXCID8073897Chlorambucil EP Impurity B4-[4-(2-chloroethylamino)phenyl]butanoic acidChlorambucil half-mustard
Show more names
Chlorambucil impurity BBenzenebutanoic acid, 4-[(2-chloroethyl)amino]-Chlorambucil Impurity 2 (Chlorambucil EP Impurity B)
N-Des-(2-chloroethyl) Chlorambucil4-(4-((2-CHLOROETHYL)AMINO)PHENYL)BUTANOIC ACID4-{4-[(2-chloroethyl)amino]phenyl}butanoic acidCCRIS 1318UNII-4Y8DQR959RBenzenebutanoic acid, 4-[(2-chloroethyl)amino]-; 4-[(2-Chloroethyl)amino]benzenebutanoic acid; 4-[4-[(2-Chloroethyl)amino]phenyl]butanoic AcidCHEMBL22098SCHEMBL2728487
Database identifiers
- CAS
116505-53-4- PubChem CID
- 83907
- DTXSID
DTXSID60151406- ChEMBL
CHEMBL22098- UNII
- 4Y8DQR959R
- Nikkaji
- J651.254B
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 49.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 203
Physicochemical properties
- FDA UNII
- 4 Y8DQR959R · 4Y8DQR959R
Chemistry & industry
Applications
UsesN-Des-(2-chloroethyl) Chlorambucil is the half-mustard analog of Chlorambucil (C325050) and exhibits mutagenic activity.
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Related reactions
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Compound notes
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