1-(2-cyanophenyl)piperidine-3-carboxylic acid

• ChemBase ID: 22113
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: c1cccc(c1C#N)N1CC(CCC1)C(=O)O
• Canonical SMILES: N#Cc1ccccc1N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C13H14N2O2/c14-8-10-4-1-2-6-12(10)15-7-3-5-11(9-15)13(16)17/h1-2,4,6,11H,3,5,7,9H2,(H,16,17)
• InChIKey: DPCRZOIVBBSRNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-cyanophenyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-cyanophenyl)piperidine-3-carboxylic acid
• Synonyms: 1-(2-Cyanophenyl)piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09027711
• PubChem SID: 160985420
• PubChem CID: 43199897

CALCULATED PROPERTIES

• Acid pKa: 3.9766288
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6213705
• LogD (pH = 7.4): -1.0132868
• Log P: 2.166404
• Molar Refractivity: 64.4361 cm^3
• Polarizability: 24.139612 Å^3
• Polar Surface Area: 64.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-80°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false