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

• ChemBase ID: 120938
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: n1c(n(c2c1cc(cc2)N)C)CCCC(=O)OCC
• 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-methyl-1H-1,3-benzodiazol-2-yl)butanoate
• IUPAC Traditional name: ethyl 4-(5-amino-1-methyl-1,3-benzodiazol-2-yl)butanoate
• Synonyms: ethyl 4-(5-amino-1-methyl-1H-benzo[d]imidazol-2-yl)butanoate; 5-Amino-1-methyl-2-benzimidazolebutyric Acid Ethyl Ester; 1-Methyl-5-amino-1H-benzimidazole-2-butanoic Acid Ethyl Ester

Database IDs

• CAS Number: 3543-73-5
• PubChem SID: 162215291
• PubChem CID: 29983307

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: 29.349207 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Brown Solid
• Melting Point: 130-135°C

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - M285645

Bendamustine intermediate.