1-(5-cyanopyridin-2-yl)piperidine-4-carboxylic acid

• ChemBase ID: 252868
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: N1(c2ncc(C#N)cc2)CCC(C(=O)O)CC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C12H13N3O2/c13-7-9-1-2-11(14-8-9)15-5-3-10(4-6-15)12(16)17/h1-2,8,10H,3-6H2,(H,16,17)
• InChIKey: DKTWMVJYYKLZRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-cyanopyridin-2-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(5-cyanopyridin-2-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(5-cyanopyridin-2-yl)piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD08691196
• PubChem SID: 164308778
• PubChem CID: 16227474

CALCULATED PROPERTIES

• Acid pKa: 3.5453057
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6044332
• LogD (pH = 7.4): -1.9879799
• Log P: 1.1430645
• Molar Refractivity: 62.7467 cm^3
• Polarizability: 23.268456 Å^3
• Polar Surface Area: 77.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 0.665

Product Information

• Purity: 95%