5-(2-methylphenyl)piperidine-3-carboxylic acid

• ChemBase ID: 238985
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: C1(C(=O)O)CC(c2c(C)cccc2)CNC1
• Canonical SMILES: OC(=O)C1CNCC(C1)c1ccccc1C
• InChI: InChI=1S/C13H17NO2/c1-9-4-2-3-5-12(9)10-6-11(13(15)16)8-14-7-10/h2-5,10-11,14H,6-8H2,1H3,(H,15,16)
• InChIKey: OOXSWCSISQGAPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylphenyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 5-(2-methylphenyl)piperidine-3-carboxylic acid
• Synonyms: 5-(2-methylphenyl)piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD22392019
• PubChem SID: 164294895
• PubChem CID: 71756287

CALCULATED PROPERTIES

• Acid pKa: 3.8752632
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.43124828
• LogD (pH = 7.4): -0.4238792
• Log P: -0.42345414
• Molar Refractivity: 62.5291 cm^3
• Polarizability: 24.446503 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.192

Product Information

• Purity: 95%