methyl 4-{5-[bis(2-hydroxyethyl)amino]-1-(2H3)methyl-1H-1,3-benzodiazol-2-yl}(2,2-2H2)butanoate

• ChemBase ID: 173396
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: c1cc(cc2c1n(c(n2)CCCC(=O)OC)C)N(CCO)CCO
• Canonical SMILES: OCCN(c1ccc2c(c1)nc(n2C)CCCC(=O)OC)CCO
• InChI: InChI=1S/C17H25N3O4/c1-19-15-7-6-13(20(8-10-21)9-11-22)12-14(15)18-16(19)4-3-5-17(23)24-2/h6-7,12,21-22H,3-5,8-11H2,1-2H3
• InChIKey: ZDEVXMCROBCROW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{5-[bis(2-hydroxyethyl)amino]-1-(^2H₃)methyl-1H-1,3-benzodiazol-2-yl}(2,2-^2H₂)butanoate
• IUPAC Traditional name: methyl 4-{5-[bis(2-hydroxyethyl)amino]-1-(^2H₃)methyl-1,3-benzodiazol-2-yl}(2,2-^2H₂)butanoate
• Synonyms: 5-[Bis(2-hydroxyethyl)amino]-1-methyl-1H-benzimidazole-2-butanoic Acid Methyl Ester-d5; 5-[Bis(2-hydroxyethyl)amino]-1-methyl-2-benzimidazolebutyric Acid Methyl Ester-d5; [1-Methyl-5-bis(2'-hydroxyethyl)aminobenzimidazolyl-2]butanoic Acid Methyl Ester-d5

Database IDs

• PubChem SID: 164229306
• PubChem CID: 71750232

CALCULATED PROPERTIES

• Acid pKa: 15.278069
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.2396151
• LogD (pH = 7.4): 0.6830325
• Log P: 0.7494101
• Molar Refractivity: 91.5825 cm^3
• Polarizability: 36.19843 Å^3
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Pale Brown Solid

DETAILS

Toronto Research Chemicals - M294187

An intermediate in the preparation of labelled Dendamustine