3-fluoro-4-[(piperidine-1-carbonyl)amino]benzoic acid

• ChemBase ID: 278613
• Molecular Formular: C13H15FN2O3
• Molecular Mass: 266.2682032
• Monoisotopic Mass: 266.10667057
• SMILES: C(=O)(Nc1c(cc(C(=O)O)cc1)F)N1CCCCC1
• Canonical SMILES: O=C(N1CCCCC1)Nc1ccc(cc1F)C(=O)O
• InChI: InChI=1S/C13H15FN2O3/c14-10-8-9(12(17)18)4-5-11(10)15-13(19)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7H2,(H,15,19)(H,17,18)
• InChIKey: MXJYGDHPPRPOBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-[(piperidine-1-carbonyl)amino]benzoic acid
• IUPAC Traditional name: 3-fluoro-4-(piperidine-1-carbonylamino)benzoic acid
• Synonyms: 3-fluoro-4-[(piperidin-1-yl)carbonylamino]benzoic acid

Database IDs

• MDL Number: MFCD19500261
• PubChem SID: 164334523
• PubChem CID: 53626262

CALCULATED PROPERTIES

• Acid pKa: 3.856014
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3272961
• LogD (pH = 7.4): -1.2603737
• Log P: 1.9754138
• Molar Refractivity: 69.0057 cm^3
• Polarizability: 25.087751 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.767

Product Information

• Purity: 95%