1-(2-cyanophenyl)piperidine-4-carboxylic acid

• ChemBase ID: 22112
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: c1(ccccc1C#N)N1CCC(CC1)C(=O)O
• Canonical SMILES: N#Cc1ccccc1N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C13H14N2O2/c14-9-11-3-1-2-4-12(11)15-7-5-10(6-8-15)13(16)17/h1-4,10H,5-8H2,(H,16,17)
• InChIKey: UPPMSPCFXVKLNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-cyanophenyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-cyanophenyl)piperidine-4-carboxylic acid
• Synonyms: 2-(4-Carboxypiperidin-1-yl)benzonitrile; 1-(2-Cyanophenyl)piperidine-4-carboxylic acid; 1-(2-Cyanophenyl)-4-piperidinecarboxylic acid

Database IDs

• CAS Number: 937601-79-1
• MDL Number: MFCD08689748
• PubChem SID: 160985419
• PubChem CID: 18526167

CALCULATED PROPERTIES

• Acid pKa: 3.7708445
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.16511934
• LogD (pH = 7.4): -1.3130497
• Log P: 1.7531936
• Molar Refractivity: 64.5901 cm^3
• Polarizability: 24.139645 Å^3
• Polar Surface Area: 64.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178 °C; 176-178°C

Safety Information

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

Product Information

• Purity: >95%