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

• ChemBase ID: 30573
• Molecular Formular: C12H17ClN2O2
• Molecular Mass: 256.72858
• Monoisotopic Mass: 256.09785547
• SMILES: C(=O)(C1CCN(Cc2ccncc2)CC1)O.Cl
• Canonical SMILES: OC(=O)C1CCN(CC1)Cc1ccncc1.Cl
• InChI: InChI=1S/C12H16N2O2.ClH/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);1H
• InChIKey: JSSDWCOFYFMELG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11505563
• PubChem SID: 160993880
• PubChem CID: 43810728

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: 271 - 273°C
• Hydrophobicity(logP): -2.115

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%