4-chloro-1-methylpiperidin-1-ium chloride

• ChemBase ID: 301999
• Molecular Formular: C6H13Cl2N
• Molecular Mass: 170.08012
• Monoisotopic Mass: 169.04250478
• SMILES: C[NH+]1CCC(CC1)Cl.[Cl-]
• Canonical SMILES: C[NH+]1CCC(CC1)Cl.[Cl-]
• InChI: InChI=1S/C6H12ClN.ClH/c1-8-4-2-6(7)3-5-8;/h6H,2-5H2,1H3;1H
• InChIKey: QDOJNWFOCOWAPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-methylpiperidin-1-ium chloride
• IUPAC Traditional name: 4-chloro-1-methylpiperidin-1-ium chloride
• Synonyms: 4-Chloro-1-methylpiperidine hydrochloride; 4-氯-1-甲基哌啶盐酸盐

Database IDs

• CAS Number: 5382-23-0
• EC Number: 226-375-2
• MDL Number: MFCD00012834
• Beilstein Number: 3677071

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): -2.0713289
• LogD (pH = 7.4): -0.33435145
• Log P: 0.8628209
• Molar Refractivity: 47.7803 cm^3
• Polarizability: 14.339913 Å^3
• Polar Surface Area: 4.44 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159-166°C

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%