1-ethylpiperidin-3-one hydrochloride

• ChemBase ID: 75340
• Molecular Formular: C7H14ClNO
• Molecular Mass: 163.64516
• Monoisotopic Mass: 163.07639175
• SMILES: N1(CCCC(=O)C1)CC.Cl
• Canonical SMILES: CCN1CCCC(=O)C1.Cl
• InChI: InChI=1S/C7H13NO.ClH/c1-2-8-5-3-4-7(9)6-8;/h2-6H2,1H3;1H
• InChIKey: JLBJGYHSFYAUDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethylpiperidin-3-one hydrochloride
• IUPAC Traditional name: 1-ethylpiperidin-3-one hydrochloride
• Synonyms: 1-Ethylpiperidin-3-one hydrochloride 97%; 1-Ethyl-3-piperidone hydrochloride; 1-乙基哌啶-3-酮 盐酸盐

Database IDs

• CAS Number: 41361-28-8
• EC Number: 255-333-6
• MDL Number: MFCD00012793
• PubChem SID: 162040258; 24847964
• PubChem CID: 16211252

CALCULATED PROPERTIES

• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 18.648378
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.44181553
• LogD (pH = 7.4): 0.5321259
• Log P: 0.5815892
• Molar Refractivity: 37.2677 cm^3
• Polarizability: 14.49175 Å^3

PROPERTIES

Physical Property

• Melting Point: 178-180 °C(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H13NO · HCl

DETAILS

Sigma Aldrich - 130486

Packaging
1 g in glass bottle