2-(1H-1,3-benzodiazol-2-yl)-1-(furan-2-yl)ethan-1-one hydrochloride

• ChemBase ID: 252900
• Molecular Formular: C13H11ClN2O2
• Molecular Mass: 262.69164
• Monoisotopic Mass: 262.05090528
• SMILES: c1(nc2c([nH]1)cccc2)CC(=O)c1occc1.Cl
• Canonical SMILES: O=C(c1ccco1)Cc1nc2c([nH]1)cccc2.Cl
• InChI: InChI=1S/C13H10N2O2.ClH/c16-11(12-6-3-7-17-12)8-13-14-9-4-1-2-5-10(9)15-13;/h1-7H,8H2,(H,14,15);1H
• InChIKey: GWBVVTAOZOCVOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)-1-(furan-2-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)-1-(furan-2-yl)ethanone hydrochloride
• Synonyms: 2-(1H-benzimidazol-2-yl)-1-(2-furyl)ethanone hydrochloride

Database IDs

• MDL Number: MFCD08692027
• PubChem SID: 164308810
• PubChem CID: 16383823

CALCULATED PROPERTIES

• Acid pKa: 9.872336
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.074201
• LogD (pH = 7.4): 2.0862803
• Log P: 2.0892828
• Molar Refractivity: 61.9613 cm^3
• Polarizability: 24.841751 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.948

Product Information

• Purity: 95%
• Salt Data: HCl