3-ethylpiperidine-3-carboxylic acid hydrochloride

• ChemBase ID: 55828
• Molecular Formular: C8H16ClNO2
• Molecular Mass: 193.67114
• Monoisotopic Mass: 193.08695644
• SMILES: C1CNCC(C1)(CC)C(=O)O.Cl
• Canonical SMILES: CCC1(CCCNC1)C(=O)O.Cl
• InChI: InChI=1S/C8H15NO2.ClH/c1-2-8(7(10)11)4-3-5-9-6-8;/h9H,2-6H2,1H3,(H,10,11);1H
• InChIKey: CMWJGEVWGKLCLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethylpiperidine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 3-ethylpiperidine-3-carboxylic acid hydrochloride
• Synonyms: 3-Ethylpiperidine-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD19103467
• PubChem SID: 162060591
• PubChem CID: 56773793

CALCULATED PROPERTIES

• Acid pKa: 3.9130263
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.443817
• LogD (pH = 7.4): -1.4351095
• Log P: -1.4350609
• Molar Refractivity: 42.0233 cm^3
• Polarizability: 16.785397 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false