1-[(3-methylphenyl)methyl]piperidine-2-carboxylic acid

• ChemBase ID: 279962
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: N1(C(C(=O)O)CCCC1)Cc1cc(ccc1)C
• Canonical SMILES: OC(=O)C1CCCCN1Cc1cccc(c1)C
• InChI: InChI=1S/C14H19NO2/c1-11-5-4-6-12(9-11)10-15-8-3-2-7-13(15)14(16)17/h4-6,9,13H,2-3,7-8,10H2,1H3,(H,16,17)
• InChIKey: RMXUHTDULIZIDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methylphenyl)methyl]piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-[(3-methylphenyl)methyl]piperidine-2-carboxylic acid
• Synonyms: 1-(3-methylbenzyl)piperidine-2-carboxylic acid

Database IDs

• CAS Number: 1025013-26-6
• MDL Number: MFCD05174536
• PubChem SID: 164335872
• PubChem CID: 4675750

CALCULATED PROPERTIES

• Acid pKa: 1.9240149
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23826456
• LogD (pH = 7.4): 0.23746273
• Log P: 0.2383053
• Molar Refractivity: 67.6138 cm^3
• Polarizability: 26.28706 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.289

Product Information

• Purity: 95%