(5S)-5-[(4-bromophenyl)methyl]-2-methylpiperidine-1-carboxylic acid

• ChemBase ID: 806310
• Molecular Formular: C14H18BrNO2
• Molecular Mass: 312.20222
• Monoisotopic Mass: 311.05209082
• SMILES: C1[C@H](CN(C(C1)C)C(=O)O)Cc1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)C[C@@H]1CCC(N(C1)C(=O)O)C
• InChI: InChI=1S/C14H18BrNO2/c1-10-2-3-12(9-16(10)14(17)18)8-11-4-6-13(15)7-5-11/h4-7,10,12H,2-3,8-9H2,1H3,(H,17,18)/t10?,12-/m0/s1
• InChIKey: OBHXKWZFMIKWRF-KFJBMODSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-5-[(4-bromophenyl)methyl]-2-methylpiperidine-1-carboxylic acid
• IUPAC Traditional name: (5S)-5-[(4-bromophenyl)methyl]-2-methylpiperidine-1-carboxylic acid
• Synonyms: (5S)-5-(4-BROMO-BENZYL)-D-PIPECOLINIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.515384
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8926204
• LogD (pH = 7.4): 0.4987663
• Log P: 3.8695002
• Molar Refractivity: 74.465 cm^3
• Polarizability: 28.769548 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%