1-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid

• ChemBase ID: 812009
• Molecular Formular: C13H15Cl2NO2
• Molecular Mass: 288.1697
• Monoisotopic Mass: 287.04798409
• SMILES: C1(CCN(CC1)Cc1cc(c(cc1)Cl)Cl)C(=O)O
• Canonical SMILES: OC(=O)C1CCN(CC1)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C13H15Cl2NO2/c14-11-2-1-9(7-12(11)15)8-16-5-3-10(4-6-16)13(17)18/h1-2,7,10H,3-6,8H2,(H,17,18)
• InChIKey: VQPPZJFSPCJYFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
• Synonyms: 1-(3,4-DICHLORO-BENZYL)-PIPERIDINE-4-CARBOXYLIC ACID

Database IDs

• CAS Number: 147959-16-8

CALCULATED PROPERTIES

• Acid pKa: 3.5973847
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4947086
• LogD (pH = 7.4): 0.3144129
• Log P: 0.49090356
• Molar Refractivity: 72.5922 cm^3
• Polarizability: 28.338333 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%