3-ethylpiperidine hydrochloride

• ChemBase ID: 50192
• Molecular Formular: C7H16ClN
• Molecular Mass: 149.66164
• Monoisotopic Mass: 149.0971272
• SMILES: N1CC(CC)CCC1.Cl
• Canonical SMILES: CCC1CCCNC1.Cl
• InChI: InChI=1S/C7H15N.ClH/c1-2-7-4-3-5-8-6-7;/h7-8H,2-6H2,1H3;1H
• InChIKey: PBOJWKBJOYERMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethylpiperidine hydrochloride
• IUPAC Traditional name: piperidine, 3-ethyl-, hydrochloride
• Synonyms: 3-Ethylpiperidine hydrochloride

Database IDs

• CAS Number: 13603-10-6
• MDL Number: MFCD19442002
• PubChem SID: 162054955
• PubChem CID: 56773405

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.7673615
• LogD (pH = 7.4): -1.393535
• Log P: 1.4670291
• Molar Refractivity: 35.908 cm^3
• Polarizability: 14.445701 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142°C; 148 - 150°C
• Hydrophobicity(logP): 1.983

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%