2-(furan-2-yl)-1H-1,3-benzodiazole-5-carboxylic acid hydrochloride

• ChemBase ID: 23966
• Molecular Formular: C12H9ClN2O3
• Molecular Mass: 264.66446
• Monoisotopic Mass: 264.03016984
• SMILES: c12c([nH]c(n1)c1ccco1)ccc(c2)C(=O)O.Cl
• Canonical SMILES: OC(=O)c1ccc2c(c1)nc([nH]2)c1ccco1.Cl
• InChI: InChI=1S/C12H8N2O3.ClH/c15-12(16)7-3-4-8-9(6-7)14-11(13-8)10-2-1-5-17-10;/h1-6H,(H,13,14)(H,15,16);1H
• InChIKey: IJXVNAGIBIMQHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-1H-1,3-benzodiazole-5-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-(furan-2-yl)-1H-1,3-benzodiazole-5-carboxylic acid hydrochloride
• Synonyms: 2-Furan-2-yl-1H-benzoimidazole-5-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD03779940
• PubChem SID: 160987273
• PubChem CID: 46735902

CALCULATED PROPERTIES

• Acid pKa: 3.869572
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.29490498
• LogD (pH = 7.4): -1.2621869
• Log P: 1.7297424
• Molar Refractivity: 69.7172 cm^3
• Polarizability: 24.11607 Å^3
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false