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

• ChemBase ID: 30562
• Molecular Formular: C12H17ClN2O2
• Molecular Mass: 256.72858
• Monoisotopic Mass: 256.09785547
• SMILES: C(=O)(C1CCN(Cc2ncccc2)CC1)O.Cl
• Canonical SMILES: OC(=O)C1CCN(CC1)Cc1ccccn1.Cl
• InChI: InChI=1S/C12H16N2O2.ClH/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);1H
• InChIKey: YOISZKTWCOSVNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11506475
• PubChem SID: 160993869
• PubChem CID: 16195169

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