5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]furan-2-carboxylic acid

• ChemBase ID: 115307
• Molecular Formular: C14H12N2O3
• Molecular Mass: 256.25668
• Monoisotopic Mass: 256.08479225
• SMILES: n1(c(nc2c1cccc2)C)Cc1oc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(o1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C14H12N2O3/c1-9-15-11-4-2-3-5-12(11)16(9)8-10-6-7-13(19-10)14(17)18/h2-7H,8H2,1H3,(H,17,18)
• InChIKey: PGWJUOYOMPCBSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06444799
• PubChem SID: 162100008
• PubChem CID: 20117351

CALCULATED PROPERTIES

• Acid pKa: 3.1440997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23784041
• LogD (pH = 7.4): -0.87919754
• Log P: 0.30127284
• Molar Refractivity: 68.4431 cm^3
• Polarizability: 26.959919 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.205

Product Information

• Purity: 95+%