1-(4-bromo-2-methylbenzoyl)piperidine-3-carboxylic acid

• ChemBase ID: 283368
• Molecular Formular: C14H16BrNO3
• Molecular Mass: 326.18574
• Monoisotopic Mass: 325.03135538
• SMILES: C(=O)(N1CC(C(=O)O)CCC1)c1c(cc(cc1)Br)C
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)c1ccc(cc1C)Br
• InChI: InChI=1S/C14H16BrNO3/c1-9-7-11(15)4-5-12(9)13(17)16-6-2-3-10(8-16)14(18)19/h4-5,7,10H,2-3,6,8H2,1H3,(H,18,19)
• InChIKey: DALHCVVGQKBRGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-2-methylbenzoyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-bromo-2-methylbenzoyl)piperidine-3-carboxylic acid
• Synonyms: 1-[(4-bromo-2-methylphenyl)carbonyl]piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD12491121
• PubChem SID: 180668899
• PubChem CID: 43629561

CALCULATED PROPERTIES

• Acid pKa: 3.508772
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.79896563
• LogD (pH = 7.4): -0.5903869
• Log P: 2.7824304
• Molar Refractivity: 75.8217 cm^3
• Polarizability: 28.653183 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 2.615

Product Information

• Purity: 95%