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

• ChemBase ID: 236908
• Molecular Formular: C14H9FN2O2
• Molecular Mass: 256.2318632
• Monoisotopic Mass: 256.06480576
• SMILES: n1(c2c(C(=O)O)cc(cc2)F)cnc2c1cccc2
• Canonical SMILES: Fc1ccc(c(c1)C(=O)O)n1cnc2c1cccc2
• InChI: InChI=1S/C14H9FN2O2/c15-9-5-6-12(10(7-9)14(18)19)17-8-16-11-3-1-2-4-13(11)17/h1-8H,(H,18,19)
• InChIKey: BLGOATYJSBAMIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-1-yl)-5-fluorobenzoic acid
• IUPAC Traditional name: 2-(1,3-benzodiazol-1-yl)-5-fluorobenzoic acid
• Synonyms: 2-(1H-1,3-benzodiazol-1-yl)-5-fluorobenzoic acid

Database IDs

• MDL Number: MFCD12532084
• PubChem SID: 164292818
• PubChem CID: 43313103

CALCULATED PROPERTIES

• Acid pKa: 3.2115228
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5601304
• LogD (pH = 7.4): -0.9037515
• Log P: 1.0064266
• Molar Refractivity: 77.4347 cm^3
• Polarizability: 26.893152 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.658

Product Information

• Purity: 95%