1-ethylpiperidine-4-carboxylic acid hydrochloride

• ChemBase ID: 15716
• Molecular Formular: C8H16ClNO2
• Molecular Mass: 193.67114
• Monoisotopic Mass: 193.08695644
• SMILES: C(N1CCC(CC1)C(=O)O)C.Cl
• Canonical SMILES: CCN1CCC(CC1)C(=O)O.Cl
• InChI: InChI=1S/C8H15NO2.ClH/c1-2-9-5-3-7(4-6-9)8(10)11;/h7H,2-6H2,1H3,(H,10,11);1H
• InChIKey: ACGTVBMLMATARD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethylpiperidine-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-ethylpiperidine-4-carboxylic acid hydrochloride
• Synonyms: 1-Ethylpiperidine-4-carboxylic acid hydrochloride; 1-Ethylpiperidine-4-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD06800707
• PubChem SID: 160979023
• PubChem CID: 45075030

CALCULATED PROPERTIES

• Acid pKa: 4.300095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1309223
• LogD (pH = 7.4): -2.111225
• Log P: -2.1104465
• Molar Refractivity: 43.1186 cm^3
• Polarizability: 16.785397 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

Product Information

• Empirical Formula (Hill Notation): C8H16ClNO2

DETAILS

Sigma Aldrich - CBR00745

Other Notes
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Legal Information
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