1-ethylpiperidine-3-carboxylic acid hydrochloride

• ChemBase ID: 15725
• Molecular Formular: C8H16ClNO2
• Molecular Mass: 193.67114
• Monoisotopic Mass: 193.08695644
• SMILES: C(N1CC(CCC1)C(=O)O)C.Cl
• Canonical SMILES: CCN1CCCC(C1)C(=O)O.Cl
• InChI: InChI=1S/C8H15NO2.ClH/c1-2-9-5-3-4-7(6-9)8(10)11;/h7H,2-6H2,1H3,(H,10,11);1H
• InChIKey: FEHZEROBXJXUCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethylpiperidine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-ethylpiperidine-3-carboxylic acid hydrochloride
• Synonyms: 1-Ethylpiperidine-3-carboxylic acid hydrochloride; 1-ETHYL-PIPERIDINE-3-CARBOXYLIC ACID HYDROCHLORIDE

Database IDs

• CAS Number: 1185293-15-5
• MDL Number: MFCD03196497
• PubChem SID: 160979032
• PubChem CID: 45075038

CALCULATED PROPERTIES

• Acid pKa: 3.8739703
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9623264
• LogD (pH = 7.4): -1.9551017
• Log P: -1.9546018
• Molar Refractivity: 42.9646 cm^3
• Polarizability: 16.785397 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.125

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%