ethyl 4-[5-amino-1-(2H3)methyl-1H-1,3-benzodiazol-2-yl]butanoate

• ChemBase ID: 173250
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: c1cc(cc2c1n(c(n2)CCCC(=O)OCC)C)N
• Canonical SMILES: CCOC(=O)CCCc1nc2c(n1C)ccc(c2)N
• InChI: InChI=1S/C14H19N3O2/c1-3-19-14(18)6-4-5-13-16-11-9-10(15)7-8-12(11)17(13)2/h7-9H,3-6,15H2,1-2H3
• InChIKey: JUMGOLYNZBZPKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[5-amino-1-(^2H₃)methyl-1H-1,3-benzodiazol-2-yl]butanoate
• IUPAC Traditional name: ethyl 4-[5-amino-1-(^2H₃)methyl-1,3-benzodiazol-2-yl]butanoate
• Synonyms: 5-Amino-1-methyl-2-benzimidazolebutyric Acid Ethyl Ester-d3; 1-Methyl-5-amino-1H-benzimidazole-2-butanoic Acid Ethyl Ester-d3

Database IDs

• PubChem SID: 164229160
• PubChem CID: 57369132

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.49613267
• LogD (pH = 7.4): 1.4654435
• Log P: 1.5494523
• Molar Refractivity: 74.0183 cm^3
• Polarizability: 29.430643 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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

DETAILS

Toronto Research Chemicals - M285647

Labelled Bendamustine intermediate.