4-ethylpiperidine-4-carboxylic acid hydrochloride

• ChemBase ID: 55853
• Molecular Formular: C8H16ClNO2
• Molecular Mass: 193.67114
• Monoisotopic Mass: 193.08695644
• SMILES: C1CNCCC1(CC)C(=O)O.Cl
• Canonical SMILES: CCC1(CCNCC1)C(=O)O.Cl
• InChI: InChI=1S/C8H15NO2.ClH/c1-2-8(7(10)11)3-5-9-6-4-8;/h9H,2-6H2,1H3,(H,10,11);1H
• InChIKey: MEFRCHLVUQTJPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1227465-48-6
• MDL Number: MFCD18483465
• PubChem SID: 162060616
• PubChem CID: 50944202

CALCULATED PROPERTIES

• Acid pKa: 4.43871
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6203324
• LogD (pH = 7.4): -1.5912971
• Log P: -1.5916556
• Molar Refractivity: 42.1773 cm^3
• Polarizability: 16.785397 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): -1.804

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%