1-cyclohexylpiperidine-3-carboxylic acid hydrochloride

• ChemBase ID: 15729
• Molecular Formular: C12H22ClNO2
• Molecular Mass: 247.76158
• Monoisotopic Mass: 247.13390663
• SMILES: C1(N2CC(CCC2)C(=O)O)CCCCC1.Cl
• Canonical SMILES: OC(=O)C1CCCN(C1)C1CCCCC1.Cl
• InChI: InChI=1S/C12H21NO2.ClH/c14-12(15)10-5-4-8-13(9-10)11-6-2-1-3-7-11;/h10-11H,1-9H2,(H,14,15);1H
• InChIKey: HQCQBFXFGMHYKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexylpiperidine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-cyclohexylpiperidine-3-carboxylic acid hydrochloride
• Synonyms: 1-Cyclohexylpiperidine-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD06800480
• PubChem SID: 160979036
• PubChem CID: 45075042

CALCULATED PROPERTIES

• Acid pKa: 3.9175599
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.52155095
• LogD (pH = 7.4): -0.5125322
• Log P: -0.5126178
• Molar Refractivity: 59.2302 cm^3
• Polarizability: 23.412664 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false