Basic information
- CAS
72437-91-3- Standard SMILES
Cc1ccc(-n2c(CC(N)C(=O)O)nc3cc(N(CCCl)CCCl)ccc32)cc1- InChIKey
SBKDMSMCCHEKFB-UHFFFAOYSA-N- Molecular formula
- C21H24Cl2N4O2
- Average molar mass
- 435.3 g/mol
- Monoisotopic mass
- 434.12763137
Names & identifiers
- Preferred name
- Zimet 86-76
- IUPAC
- 2-amino-3-[5-[bis(2-chloroethyl)amino]-1-(4-methylphenyl)benzimidazol-2-yl]propanoic acid
Names & synonyms
Zimet 86-7672437-91-31H-Benzimidazole-2-propanoic acid, alpha-amino-5-(bis(2-chloroethyl)amino)-1-(4-methylphenyl)-, (+-)-RefChem:1959723-{5-[bis(2-chloroethyl)amino]-1-(4-methylphenyl)-1h-benzimidazol-2-yl}alanine2-amino-3-[5-[bis(2-chloroethyl)amino]-1-(4-methylphenyl)benzimidazol-2-yl]propanoic acidDTXSID90993250(S)-2-Amino-3-(5-(bis(2-chloroethyl)amino)-1-(p-tolyl)-1H-benzo[d]imidazol-2-yl)propanoic acid3-{5-[Bis(2-chloroethyl)amino]-1-(4-methylphenyl)-1H-1,3-benzimidazol-2-yl}alaninebeta-(1-(p-Tolyl)-5-bis(beta-chloroethyl)aminobenzimidazolyl-(2))-DL-alanine
Database identifiers
- CAS
72437-91-3- PubChem CID
- 192010
- DTXSID
DTXSID90993250
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 84.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 9
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 527
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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