propan-2-yl 4-{5-[bis(2-chloroethyl)amino]-1-methyl-1H-1,3-benzodiazol-2-yl}butanoate

• ChemBase ID: 161184
• Molecular Formular: C19H27Cl2N3O2
• Molecular Mass: 400.34258
• Monoisotopic Mass: 399.14803248
• SMILES: c1c(cc2c(c1)n(c(n2)CCCC(=O)OC(C)C)C)N(CCCl)CCCl
• Canonical SMILES: ClCCN(c1ccc2c(c1)nc(n2C)CCCC(=O)OC(C)C)CCCl
• InChI: InChI=1S/C19H27Cl2N3O2/c1-14(2)26-19(25)6-4-5-18-22-16-13-15(7-8-17(16)23(18)3)24(11-9-20)12-10-21/h7-8,13-14H,4-6,9-12H2,1-3H3
• InChIKey: TZFYAAMUDJPIML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 4-{5-[bis(2-chloroethyl)amino]-1-methyl-1H-1,3-benzodiazol-2-yl}butanoate
• IUPAC Traditional name: isopropyl 4-{5-[bis(2-chloroethyl)amino]-1-methyl-1,3-benzodiazol-2-yl}butanoate
• Synonyms: 5-[Bis(2-chloroethyl)-amino]-1-methyl-1H-benzimidazole-2-butanoic Acid Isopropyl Ester; Isopropyl 4-(5-[Bis(2-chloroethyl)amino]-1-methyl-1H-benzimidazol-2-yl)butanoate; Bendamustine Isopropyl Ester

Database IDs

• PubChem SID: 162255319
• PubChem CID: 53258886

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.238187
• LogD (pH = 7.4): 4.1644597
• Log P: 4.231977
• Molar Refractivity: 106.8519 cm^3
• Polarizability: 42.200874 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B132510

Bendamustine (B132500) impurity.