1-(2-chloroethyl)-3-methylpiperidine hydrochloride

• ChemBase ID: 285823
• Molecular Formular: C8H17Cl2N
• Molecular Mass: 198.13328
• Monoisotopic Mass: 197.07380491
• SMILES: N1(CC(CCC1)C)CCCl.Cl
• Canonical SMILES: ClCCN1CCCC(C1)C.Cl
• InChI: InChI=1S/C8H16ClN.ClH/c1-8-3-2-5-10(7-8)6-4-9;/h8H,2-7H2,1H3;1H
• InChIKey: TZEIEZGMTAMTBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethyl)-3-methylpiperidine hydrochloride
• IUPAC Traditional name: 1-(2-chloroethyl)-3-methylpiperidine hydrochloride
• Synonyms: 1-(2-chloroethyl)-3-methylpiperidine hydrochloride

Database IDs

• MDL Number: MFCD21602640
• PubChem SID: 180671354
• PubChem CID: 44151839

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.9534265
• LogD (pH = 7.4): 0.7527302
• Log P: 2.0699983
• Molar Refractivity: 45.945 cm^3
• Polarizability: 18.076155 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245°C
• Hydrophobicity(logP): 2.322

Product Information

• Purity: 95%