N-(2-bromophenyl)piperidine-4-carboxamide hydrochloride

• ChemBase ID: 267909
• Molecular Formular: C12H16BrClN2O
• Molecular Mass: 319.62524
• Monoisotopic Mass: 318.01345282
• SMILES: C(=O)(Nc1c(Br)cccc1)C1CCNCC1.Cl
• Canonical SMILES: O=C(C1CCNCC1)Nc1ccccc1Br.Cl
• InChI: InChI=1S/C12H15BrN2O.ClH/c13-10-3-1-2-4-11(10)15-12(16)9-5-7-14-8-6-9;/h1-4,9,14H,5-8H2,(H,15,16);1H
• InChIKey: MISMJOHCYIZIMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromophenyl)piperidine-4-carboxamide hydrochloride
• IUPAC Traditional name: N-(2-bromophenyl)piperidine-4-carboxamide hydrochloride
• Synonyms: N-(2-bromophenyl)piperidine-4-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD16547674
• PubChem SID: 164323819
• PubChem CID: 47003155

CALCULATED PROPERTIES

• Acid pKa: 12.834123
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1426828
• LogD (pH = 7.4): -0.5582201
• Log P: 2.0832868
• Molar Refractivity: 68.9754 cm^3
• Polarizability: 26.137636 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 1.014

Product Information

• Purity: 95%