2-{2-[(difluoromethyl)sulfanyl]-1H-1,3-benzodiazol-1-yl}acetic acid

• ChemBase ID: 250116
• Molecular Formular: C10H8F2N2O2S
• Molecular Mass: 258.2445264
• Monoisotopic Mass: 258.02745495
• SMILES: c1(n(c2c(n1)cccc2)CC(=O)O)SC(F)F
• Canonical SMILES: OC(=O)Cn1c(SC(F)F)nc2c1cccc2
• InChI: InChI=1S/C10H8F2N2O2S/c11-9(12)17-10-13-6-3-1-2-4-7(6)14(10)5-8(15)16/h1-4,9H,5H2,(H,15,16)
• InChIKey: TXUMAFOETBCQGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(difluoromethyl)sulfanyl]-1H-1,3-benzodiazol-1-yl}acetic acid
• IUPAC Traditional name: {2-[(difluoromethyl)sulfanyl]-1,3-benzodiazol-1-yl}acetic acid
• Synonyms: {2-[(difluoromethyl)thio]-1H-benzimidazol-1-yl}acetic acid

Database IDs

• MDL Number: MFCD07339368
• PubChem SID: 164306026
• PubChem CID: 7063817

CALCULATED PROPERTIES

• Acid pKa: 4.0494623
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7086818
• LogD (pH = 7.4): 0.11200868
• Log P: 2.8533285
• Molar Refractivity: 58.3598 cm^3
• Polarizability: 23.278189 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 203°C
• Hydrophobicity(logP): 2.554

Product Information

• Purity: 95%