1-(3,4-difluorophenyl)-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 35789
• Molecular Formular: C14H8F2N2O2
• Molecular Mass: 274.2223264
• Monoisotopic Mass: 274.05538395
• SMILES: n1(cnc2c1ccc(C(=O)O)c2)c1cc(c(cc1)F)F
• Canonical SMILES: OC(=O)c1ccc2c(c1)ncn2c1ccc(c(c1)F)F
• InChI: InChI=1S/C14H8F2N2O2/c15-10-3-2-9(6-11(10)16)18-7-17-12-5-8(14(19)20)1-4-13(12)18/h1-7H,(H,19,20)
• InChIKey: ZXIZLNKZYFQNDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-difluorophenyl)-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 1-(3,4-difluorophenyl)-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 1-(3,4-Difluorophenyl)-1H-benzimidazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD03021472
• PubChem SID: 160999096
• PubChem CID: 3520018

CALCULATED PROPERTIES

• Acid pKa: 2.3197563
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9329261
• LogD (pH = 7.4): -0.52381665
• Log P: 1.1973369
• Molar Refractivity: 77.6511 cm^3
• Polarizability: 26.5882 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false