methyl 3-(1H-1,3-benzodiazol-1-yl)propanoate

• ChemBase ID: 71687
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: c1ccc2c(c1)ncn2CCC(=O)OC
• Canonical SMILES: COC(=O)CCn1cnc2c1cccc2
• InChI: InChI=1S/C11H12N2O2/c1-15-11(14)6-7-13-8-12-9-4-2-3-5-10(9)13/h2-5,8H,6-7H2,1H3
• InChIKey: NOIRWGDCLMOMJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1H-1,3-benzodiazol-1-yl)propanoate
• IUPAC Traditional name: methyl 3-(1,3-benzodiazol-1-yl)propanoate
• Synonyms: Methyl 3-(1H-benzimidazol-1-yl)propanoate; methyl 3-(1H-benzo[d]imidazol-1-yl)propanoate

Database IDs

• PubChem SID: 162103679
• PubChem CID: 10536181

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0400637
• LogD (pH = 7.4): 1.337763
• Log P: 1.3440702
• Molar Refractivity: 55.4183 cm^3
• Polarizability: 22.772633 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT