1-ethylpiperidine-2-carboxylic acid hydrochloride

• ChemBase ID: 262291
• Molecular Formular: C8H16ClNO2
• Molecular Mass: 193.67114
• Monoisotopic Mass: 193.08695644
• SMILES: N1(C(C(=O)O)CCCC1)CC.Cl
• Canonical SMILES: CCN1CCCCC1C(=O)O.Cl
• InChI: InChI=1S/C8H15NO2.ClH/c1-2-9-6-4-3-5-7(9)8(10)11;/h7H,2-6H2,1H3,(H,10,11);1H
• InChIKey: DCJROADFSMAYRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethylpiperidine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-ethylpiperidine-2-carboxylic acid hydrochloride
• Synonyms: 1-ethylpiperidine-2-carboxylic acid hydrochloride; 1-ETHYL-PIPERIDINE-2-CARBOXYLIC ACID HYDROCHLORIDE

Database IDs

• CAS Number: 49538-43-4
• MDL Number: MFCD03196498
• PubChem SID: 164318201
• PubChem CID: 45789940

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 1.9320812
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6433059
• LogD (pH = 7.4): -1.6435463
• Log P: -1.6432484
• Molar Refractivity: 42.7086 cm^3
• Polarizability: 16.785397 Å^3
• Polar Surface Area: 40.54 Å^2

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): -0.449

Product Information

• Purity: 95%; 98%