3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanoic acid

• ChemBase ID: 16987
• Molecular Formular: C10H9FN2O2
• Molecular Mass: 208.1890632
• Monoisotopic Mass: 208.06480576
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C10H9FN2O2/c11-6-1-2-7-8(5-6)13-9(12-7)3-4-10(14)15/h1-2,5H,3-4H2,(H,12,13)(H,14,15)
• InChIKey: BKAQRRKGTFCGHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanoic acid
• IUPAC Traditional name: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanoic acid
• Synonyms: 3-(5-fluoro-1H-benzimidazol-2-yl)propanoic acid; 3-(5-Fluoro-1H-benzoimidazol-2-yl)-propionic acid

Database IDs

• CAS Number: 82138-57-6
• MDL Number: MFCD19374157; MFCD05864570
• PubChem SID: 160980294
• PubChem CID: 3157492

CALCULATED PROPERTIES

• Acid pKa: 3.9589195
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.22073911
• LogD (pH = 7.4): -1.6949285
• Log P: -0.026283009
• Molar Refractivity: 50.5189 cm^3
• Polarizability: 20.368326 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false