3-(4-fluoro-1H-1,3-benzodiazol-2-yl)propanoic acid

• ChemBase ID: 235382
• Molecular Formular: C10H9FN2O2
• Molecular Mass: 208.1890632
• Monoisotopic Mass: 208.06480576
• SMILES: n1c2c([nH]c1CCC(=O)O)cccc2F
• Canonical SMILES: OC(=O)CCc1nc2c([nH]1)cccc2F
• InChI: InChI=1S/C10H9FN2O2/c11-6-2-1-3-7-10(6)13-8(12-7)4-5-9(14)15/h1-3H,4-5H2,(H,12,13)(H,14,15)
• InChIKey: VIHACMCJARYILD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluoro-1H-1,3-benzodiazol-2-yl)propanoic acid
• IUPAC Traditional name: 3-(4-fluoro-1H-1,3-benzodiazol-2-yl)propanoic acid
• Synonyms: 3-(4-fluoro-1H-1,3-benzodiazol-2-yl)propanoic acid

Database IDs

• MDL Number: MFCD12150217
• PubChem SID: 164291292
• PubChem CID: 60784141

CALCULATED PROPERTIES

• Acid pKa: 3.7838745
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.08988078
• LogD (pH = 7.4): -1.7551006
• Log P: 0.7531818
• Molar Refractivity: 50.5189 cm^3
• Polarizability: 20.37425 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 1.317

Product Information

• Purity: 95%