1-cyclohexylpiperidine-4-carboxylic acid hydrochloride

• ChemBase ID: 15720
• Molecular Formular: C12H22ClNO2
• Molecular Mass: 247.76158
• Monoisotopic Mass: 247.13390663
• SMILES: C1(N2CCC(CC2)C(=O)O)CCCCC1.Cl
• Canonical SMILES: OC(=O)C1CCN(CC1)C1CCCCC1.Cl
• InChI: InChI=1S/C12H21NO2.ClH/c14-12(15)10-6-8-13(9-7-10)11-4-2-1-3-5-11;/h10-11H,1-9H2,(H,14,15);1H
• InChIKey: QSDSQVBGBRWQQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexylpiperidine-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-cyclohexylpiperidine-4-carboxylic acid hydrochloride
• Synonyms: 1-Cyclohexylpiperidine-4-carboxylic acid hydrochloride; 1-Cyclohexyl-4-piperidinecarboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD06800481
• PubChem SID: 160979027
• PubChem CID: 45075034

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 4.3382487
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6919538
• LogD (pH = 7.4): -0.66863114
• Log P: -0.6689447
• Molar Refractivity: 59.3842 cm^3
• Polarizability: 23.412664 Å^3
• Polar Surface Area: 40.54 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C12H22ClNO2

DETAILS

Sigma Aldrich - CBR00902

Other Notes
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Legal Information
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