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

• ChemBase ID: 15055
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: N1(CCC(CC1)C(=O)O)Cc1ccncc1
• Canonical SMILES: OC(=O)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C12H16N2O2/c15-12(16)11-3-7-14(8-4-11)9-10-1-5-13-6-2-10/h1-2,5-6,11H,3-4,7-9H2,(H,15,16)
• InChIKey: FQQLUUHEXSHYTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 774531-43-0; 70165-31-0
• MDL Number: MFCD03645526
• PubChem SID: 160978362
• PubChem CID: 2761157

CALCULATED PROPERTIES

• Acid pKa: 3.8765311
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9661351
• LogD (pH = 7.4): -1.9723066
• Log P: -1.9605801
• Molar Refractivity: 60.8257 cm^3
• Polarizability: 23.62845 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222-224°C; 223 - 224°C
• Hydrophobicity(logP): -2.115

Safety Information

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

Product Information

• Purity: 95%; 95+%; 98%