5-(1H-1,3-benzodiazol-1-ylmethyl)furan-2-carboxylic acid

• ChemBase ID: 115306
• Molecular Formular: C13H10N2O3
• Molecular Mass: 242.2301
• Monoisotopic Mass: 242.06914219
• SMILES: n1(cnc2c1cccc2)Cc1oc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(o1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C13H10N2O3/c16-13(17)12-6-5-9(18-12)7-15-8-14-10-3-1-2-4-11(10)15/h1-6,8H,7H2,(H,16,17)
• InChIKey: HHDKWKRXGFXJBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-1,3-benzodiazol-1-ylmethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(1,3-benzodiazol-1-ylmethyl)furan-2-carboxylic acid
• Synonyms: 5-(1H-benzimidazol-1-ylmethyl)-2-furoic acid

Database IDs

• MDL Number: MFCD09727776
• PubChem SID: 162100099
• PubChem CID: 16781082

CALCULATED PROPERTIES

• Acid pKa: 3.1430233
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.42792162
• LogD (pH = 7.4): -1.0355742
• Log P: 0.7127021
• Molar Refractivity: 64.0024 cm^3
• Polarizability: 25.199871 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.873

Product Information

• Purity: 95+%