1-(4-bromobenzoyl)piperidine-4-carboxylic acid

• ChemBase ID: 249358
• Molecular Formular: C13H14BrNO3
• Molecular Mass: 312.15916
• Monoisotopic Mass: 311.01570531
• SMILES: C(=O)(N1CCC(C(=O)O)CC1)c1ccc(cc1)Br
• Canonical SMILES: O=C(c1ccc(cc1)Br)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C13H14BrNO3/c14-11-3-1-9(2-4-11)12(16)15-7-5-10(6-8-15)13(17)18/h1-4,10H,5-8H2,(H,17,18)
• InChIKey: SOJAKGJUMHFNTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromobenzoyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-bromobenzoyl)piperidine-4-carboxylic acid
• Synonyms: 1-(4-bromobenzoyl)piperidine-4-carboxylic acid

Database IDs

• CAS Number: 693237-87-5
• MDL Number: MFCD03995872
• PubChem SID: 164305268
• PubChem CID: 892320

CALCULATED PROPERTIES

• Log P: 2.1131015
• Molar Refractivity: 70.9345 cm^3
• Polarizability: 26.910797 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.9764652
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.58100617
• LogD (pH = 7.4): -1.0593146

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 1.222

Product Information

• Purity: 95%; 95+%