1-(cyanomethyl)piperidine-4-carboxylic acid

• ChemBase ID: 117696
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: N#CCN1CCC(C(=O)O)CC1
• Canonical SMILES: N#CCN1CCC(CC1)C(=O)O
• InChI: InChI=1S/C8H12N2O2/c9-3-6-10-4-1-7(2-5-10)8(11)12/h7H,1-2,4-6H2,(H,11,12)
• InChIKey: KBWJWXSJAMKKSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyanomethyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(cyanomethyl)piperidine-4-carboxylic acid
• Synonyms: 1-(cyanomethyl)piperidine-4-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD16661019
• PubChem SID: 162089488
• PubChem CID: 18700424

CALCULATED PROPERTIES

• Acid pKa: 2.6034124
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8742118
• LogD (pH = 7.4): -3.6579685
• Log P: -2.685985
• Molar Refractivity: 43.4339 cm^3
• Polarizability: 16.66681 Å^3
• Polar Surface Area: 64.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.363

Product Information

• Purity: 95+%
• Salt Data: HCl