6-(4-methoxyphenyl)piperidine-2-carboxylic acid

• ChemBase ID: 811709
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: C1CC(NC(C1)C(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1CCCC(N1)C(=O)O
• InChI: InChI=1S/C13H17NO3/c1-17-10-7-5-9(6-8-10)11-3-2-4-12(14-11)13(15)16/h5-8,11-12,14H,2-4H2,1H3,(H,15,16)
• InChIKey: KJIZGZIKJZRTFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methoxyphenyl)piperidine-2-carboxylic acid
• IUPAC Traditional name: 6-(4-methoxyphenyl)piperidine-2-carboxylic acid
• Synonyms: 6-(4-METHOXYPHENYL)PIPERIDINE-2-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 1.5237759
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.49735448
• LogD (pH = 7.4): -0.49917442
• Log P: -0.49737975
• Molar Refractivity: 63.4113 cm^3
• Polarizability: 25.203962 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%