2,2-difluoro-2-(1-methyl-1H-1,3-benzodiazol-2-yl)acetic acid

• ChemBase ID: 249130
• Molecular Formular: C10H8F2N2O2
• Molecular Mass: 226.1795264
• Monoisotopic Mass: 226.05538395
• SMILES: c1(C(C(=O)O)(F)F)nc2c(n1C)cccc2
• Canonical SMILES: Cn1c2ccccc2nc1C(C(=O)O)(F)F
• InChI: InChI=1S/C10H8F2N2O2/c1-14-7-5-3-2-4-6(7)13-8(14)10(11,12)9(15)16/h2-5H,1H3,(H,15,16)
• InChIKey: XHHCZBNFPGQOLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-2-(1-methyl-1H-1,3-benzodiazol-2-yl)acetic acid
• IUPAC Traditional name: difluoro(1-methyl-1,3-benzodiazol-2-yl)acetic acid
• Synonyms: 2,2-difluoro-2-(1-methyl-1H-1,3-benzodiazol-2-yl)acetic acid

Database IDs

• PubChem SID: 164305040
• PubChem CID: 71758675

CALCULATED PROPERTIES

• Acid pKa: 2.6396437
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.17041978
• LogD (pH = 7.4): -1.2039981
• Log P: 1.4088436
• Molar Refractivity: 50.7688 cm^3
• Polarizability: 20.124805 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.549

Product Information

• Purity: 95%