5-fluoro-2-(2-methylcyclopropaneamido)benzoic acid

• ChemBase ID: 257888
• Molecular Formular: C12H12FNO3
• Molecular Mass: 237.2269832
• Monoisotopic Mass: 237.08012147
• SMILES: C1(C(=O)Nc2c(C(=O)O)cc(cc2)F)CC1C
• Canonical SMILES: CC1CC1C(=O)Nc1ccc(cc1C(=O)O)F
• InChI: InChI=1S/C12H12FNO3/c1-6-4-8(6)11(15)14-10-3-2-7(13)5-9(10)12(16)17/h2-3,5-6,8H,4H2,1H3,(H,14,15)(H,16,17)
• InChIKey: KHXCNDVMASKGJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(2-methylcyclopropaneamido)benzoic acid
• IUPAC Traditional name: 5-fluoro-2-(2-methylcyclopropaneamido)benzoic acid
• Synonyms: 5-fluoro-2-{[(2-methylcyclopropyl)carbonyl]amino}benzoic acid

Database IDs

• MDL Number: MFCD09928171
• PubChem SID: 164313798
• PubChem CID: 24690022

CALCULATED PROPERTIES

• Acid pKa: 3.223996
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4733342
• LogD (pH = 7.4): -0.71306866
• Log P: 2.7280564
• Molar Refractivity: 60.3414 cm^3
• Polarizability: 22.104916 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 2.964

Product Information

• Purity: 95%