1-(4-cyanophenyl)piperidine-3-carboxylic acid

• ChemBase ID: 22115
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: c1c(ccc(c1)N1CC(CCC1)C(=O)O)C#N
• Canonical SMILES: N#Cc1ccc(cc1)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C13H14N2O2/c14-8-10-3-5-12(6-4-10)15-7-1-2-11(9-15)13(16)17/h3-6,11H,1-2,7,9H2,(H,16,17)
• InChIKey: SFCZUCPTDYRUIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-cyanophenyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-cyanophenyl)piperidine-3-carboxylic acid
• Synonyms: 4-[3-(Carboxy)piperidin-1-yl]benzonitrile; 1-(4-Cyanophenyl)piperidine-3-carboxylic acid

Database IDs

• CAS Number: 321337-54-6
• MDL Number: MFCD09027712
• PubChem SID: 160985422
• PubChem CID: 43188315

CALCULATED PROPERTIES

• Polar Surface Area: 64.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.9744062
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6093504
• LogD (pH = 7.4): -1.0199976
• Log P: 2.166404
• Molar Refractivity: 64.4361 cm^3
• Polarizability: 24.137472 Å^3

PROPERTIES

Physical Property

• Melting Point: 112-114°C

Safety Information

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