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

• ChemBase ID: 117514
• Molecular Formular: C13H10N2O3
• Molecular Mass: 242.2301
• Monoisotopic Mass: 242.06914219
• SMILES: n1(cnc2c1ccc(C(=O)O)c2)Cc1occc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)ncn2Cc1ccco1
• InChI: InChI=1S/C13H10N2O3/c16-13(17)9-3-4-12-11(6-9)14-8-15(12)7-10-2-1-5-18-10/h1-6,8H,7H2,(H,16,17)
• InChIKey: WWGMQRGLLKPHLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 1-(2-furylmethyl)-1H-benzimidazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD12077464
• PubChem SID: 162102484
• PubChem CID: 38996176

CALCULATED PROPERTIES

• Acid pKa: 2.3247154
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6395961
• LogD (pH = 7.4): -0.7086441
• Log P: 0.79887027
• Molar Refractivity: 64.1249 cm^3
• Polarizability: 25.19643 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.545

Product Information

• Purity: 95+%