1-(4-bromo-3-fluorobenzoyl)piperidine-3-carboxylic acid

• ChemBase ID: 282869
• Molecular Formular: C13H13BrFNO3
• Molecular Mass: 330.1496232
• Monoisotopic Mass: 329.0062835
• SMILES: N1(C(=O)c2cc(c(cc2)Br)F)CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)c1ccc(c(c1)F)Br
• InChI: InChI=1S/C13H13BrFNO3/c14-10-4-3-8(6-11(10)15)12(17)16-5-1-2-9(7-16)13(18)19/h3-4,6,9H,1-2,5,7H2,(H,18,19)
• InChIKey: HMMVKGVSNUSGDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-3-fluorobenzoyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-bromo-3-fluorobenzoyl)piperidine-3-carboxylic acid
• Synonyms: 1-[(4-bromo-3-fluorophenyl)carbonyl]piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD16509072
• PubChem SID: 180668400
• PubChem CID: 54595567

CALCULATED PROPERTIES

• Acid pKa: 3.2865036
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.21593083
• LogD (pH = 7.4): -1.0172405
• Log P: 2.411711
• Molar Refractivity: 70.9969 cm^3
• Polarizability: 26.758518 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 2.286

Product Information

• Purity: 95%