4-chloro-1-methylpiperidine hydrochloride

• ChemBase ID: 91300
• Molecular Formular: C6H13Cl2N
• Molecular Mass: 170.08012
• Monoisotopic Mass: 169.04250478
• SMILES: N1(CCC(CC1)Cl)C.Cl
• Canonical SMILES: CN1CCC(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-methylpiperidine hydrochloride
• IUPAC Traditional name: 4-chloro-1-methylpiperidine hydrochloride
• Synonyms: N-Methyl-4-chloropiperidine Hydrochloride; 1-Methyl-4-chloropiperidine Hydrochloride; 4-Chloro-1-methylpiperidine Hydrochloride; 4-Chloro-1-methylpiperidine hydrochloride; 4-Chloro-1-methylpiperidine hydrochloride 97%; 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
• PubChem SID: 24855190; 162078004; 24892800
• PubChem CID: 3034158

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.0713289
• LogD (pH = 7.4): -0.33435145
• Log P: 0.8628209
• Molar Refractivity: 36.7634 cm^3
• Polarizability: 14.397297 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: White to Off-White Solid
• Melting Point: 158-160°C; 158-162 °C; 158-162 °C(lit.); 163-165°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (AT); 99%
• Grade: technical
• Empirical Formula (Hill Notation): C6H12ClN · HCl

DETAILS

Sigma Aldrich - C56301

Packaging
25, 100 g in poly bottle