2-(5,6-difluoro-1H-1,3-benzodiazol-1-yl)-3-methylbutanoic acid

• ChemBase ID: 265904
• Molecular Formular: C12H12F2N2O2
• Molecular Mass: 254.2326864
• Monoisotopic Mass: 254.08668407
• SMILES: n1(c2c(nc1)cc(c(c2)F)F)C(C(=O)O)C(C)C
• Canonical SMILES: CC(C(n1cnc2c1cc(F)c(c2)F)C(=O)O)C
• InChI: InChI=1S/C12H12F2N2O2/c1-6(2)11(12(17)18)16-5-15-9-3-7(13)8(14)4-10(9)16/h3-6,11H,1-2H3,(H,17,18)
• InChIKey: DANSISFLWYIARY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5,6-difluoro-1H-1,3-benzodiazol-1-yl)-3-methylbutanoic acid
• IUPAC Traditional name: 2-(5,6-difluoro-1,3-benzodiazol-1-yl)-3-methylbutanoic acid
• Synonyms: 2-(5,6-difluoro-1H-1,3-benzodiazol-1-yl)-3-methylbutanoic acid

Database IDs

• MDL Number: MFCD11550813
• PubChem SID: 164321814
• PubChem CID: 43362651

CALCULATED PROPERTIES

• Acid pKa: 3.5000355
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3994104
• LogD (pH = 7.4): 0.043018136
• Log P: 1.5104675
• Molar Refractivity: 59.8721 cm^3
• Polarizability: 23.774136 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 2.452

Product Information

• Purity: 95%