4-(chloromethyl)-1-methylpiperidine hydrochloride

• ChemBase ID: 71622
• Molecular Formular: C7H15Cl2N
• Molecular Mass: 184.1067
• Monoisotopic Mass: 183.05815485
• SMILES: N1(CCC(CC1)CCl)C.Cl
• Canonical SMILES: ClCC1CCN(CC1)C.Cl
• InChI: InChI=1S/C7H14ClN.ClH/c1-9-4-2-7(6-8)3-5-9;/h7H,2-6H2,1H3;1H
• InChIKey: NIXLUDKORJXUEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-1-methylpiperidine hydrochloride
• IUPAC Traditional name: 4-(chloromethyl)-1-methylpiperidine hydrochloride
• Synonyms: 4-(Chloromethyl)-1-methylpiperidine hydrochloride

Database IDs

• CAS Number: 1182284-45-2
• PubChem SID: 162037099
• PubChem CID: 21436138

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.6963923
• LogD (pH = 7.4): 0.011263201
• Log P: 1.3234217
• Molar Refractivity: 41.5814 cm^3
• Polarizability: 16.235353 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT