4-(5-fluoro-1H-1,3-benzodiazol-2-yl)butanoic acid

• ChemBase ID: 17161
• Molecular Formular: C11H11FN2O2
• Molecular Mass: 222.2156432
• Monoisotopic Mass: 222.08045582
• SMILES: c12c([nH]c(n1)CCCC(=O)O)ccc(c2)F
• Canonical SMILES: OC(=O)CCCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C11H11FN2O2/c12-7-4-5-8-9(6-7)14-10(13-8)2-1-3-11(15)16/h4-6H,1-3H2,(H,13,14)(H,15,16)
• InChIKey: DNPLWCZFIHGTJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-fluoro-1H-1,3-benzodiazol-2-yl)butanoic acid
• IUPAC Traditional name: 4-(5-fluoro-1H-1,3-benzodiazol-2-yl)butanoic acid
• Synonyms: 4-(5-Fluoro-1H-benzoimidazol-2-yl)-butyric acid

Database IDs

• MDL Number: MFCD07186408
• PubChem SID: 160980468
• PubChem CID: 3159635

CALCULATED PROPERTIES

• Acid pKa: 4.100594
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.30770952
• LogD (pH = 7.4): -1.1911567
• Log P: 0.49685055
• Molar Refractivity: 55.1199 cm^3
• Polarizability: 22.199484 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false