Chlorambucil-tertiary butyl ester
Basic information
- CAS
119054-09-0- Standard SMILES
CC(C)(C)OC(=O)CCCc1ccc(N(CCCl)CCCl)cc1- InChIKey
SZXDOYFHSIIZCF-UHFFFAOYSA-N- Molecular formula
- C18H27Cl2NO2
- Average molar mass
- 360.3 g/mol
- Monoisotopic mass
- 359.1418845
Overview
structure given in first source
Names & identifiers
- Preferred name
- Chlorambucil-tertiary butyl ester
- IUPAC
- tert-butyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
- English name
- chlorambucil-tertiary butyl ester
- Molecular formula
- C18H27Cl2NO2
- Molecular weight
- 360.32
Names & synonyms
Chlorambucil-tertiary butyl esterChlorambucil-t-butyl ester119054-09-0DTXSID70152303RefChem:918436DTXCID2074794tert-butyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoateTERT-BUTYL 4-{4-[BIS(2-CHLOROETHYL)AMINO]PHENYL}BUTANOATECHEMBL571230chlorambucil tertiary butyl ester1,1-dimethylethyl 4-(bis(2-chloroethyl)amino)benzenebutanoateBenzenebutanoic acid, 4-(bis(2-chloroethyl)amino)-, 1,1-dimethylethyl ester
Show more names
Benzenebutanoic acid, 4-[bis(2-chloroethyl)amino]-, 1,1-dimethylethyl ester
Database identifiers
- CAS
119054-09-0- PubChem CID
- 83909
- DTXSID
DTXSID70152303- ChEMBL
CHEMBL571230- Nikkaji
- J363.049H
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 11
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 330
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Related reactions
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Compound notes
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