1-(pyridin-2-ylmethyl)piperidine-4-carboxylic acid

• ChemBase ID: 66382
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: N1(CCC(CC1)C(=O)O)Cc1ccccn1
• Canonical SMILES: OC(=O)C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C12H16N2O2/c15-12(16)10-4-7-14(8-5-10)9-11-3-1-2-6-13-11/h1-3,6,10H,4-5,7-9H2,(H,15,16)
• InChIKey: JFEQWWLLXPMZIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-ylmethyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(pyridin-2-ylmethyl)piperidine-4-carboxylic acid
• Synonyms: 1-Pyridin-2-ylmethylpiperidine-4-carboxylic acid; 1-(Pyridin-2-ylmethyl)piperidine-4-carboxylic acid

Database IDs

• CAS Number: 193538-28-2
• MDL Number: MFCD03371469
• PubChem SID: 162032120
• PubChem CID: 3451783

CALCULATED PROPERTIES

• Acid pKa: 3.653079
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8635168
• LogD (pH = 7.4): -1.9537811
• Log P: -1.8630593
• Molar Refractivity: 60.3035 cm^3
• Polarizability: 23.629528 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%