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

• ChemBase ID: 34949
• Molecular Formular: C8H17Cl2N
• Molecular Mass: 198.13328
• Monoisotopic Mass: 197.07380491
• SMILES: C1CCC(N(C1)C)CCCl.Cl
• Canonical SMILES: ClCCC1CCCCN1C.Cl
• InChI: InChI=1S/C8H16ClN.ClH/c1-10-7-3-2-4-8(10)5-6-9;/h8H,2-7H2,1H3;1H
• InChIKey: WVBKLELBSWJXAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroethyl)-1-methylpiperidine hydrochloride
• IUPAC Traditional name: 2-(2-chloroethyl)-1-methylpiperidine hydrochloride
• Synonyms: 2-(2-Chloroethyl)-1-methylpiperidine hydrochloride; 2-(2-Chloroethyl)-1-methyl-piperidine Hydrochloride; 2-(2-Chloroethyl)-n-methylpiperidine Hydrochloride

Database IDs

• CAS Number: 58878-37-8
• MDL Number: MFCD00039047
• PubChem SID: 160998256
• PubChem CID: 12432704

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.4685559
• LogD (pH = 7.4): 0.014389697
• Log P: 1.8247522
• Molar Refractivity: 46.009 cm^3
• Polarizability: 18.075779 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 123-129°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• TSCA Listed: false

DETAILS

Toronto Research Chemicals - C366160

Thioridazine intermediate.