4-(chloromethyl)-1-methylpiperidine

• ChemBase ID: 117973
• Molecular Formular: C7H14ClN
• Molecular Mass: 147.64576
• Monoisotopic Mass: 147.08147713
• SMILES: N1(CCC(CC1)CCl)C
• Canonical SMILES: ClCC1CCN(CC1)C
• InChI: InChI=1S/C7H14ClN/c1-9-4-2-7(6-8)3-5-9/h7H,2-6H2,1H3
• InChIKey: VBEKWUXPAUHYGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 52694-51-6
• MDL Number: MFCD12024939; MFCD12923013
• PubChem SID: 162089870
• PubChem CID: 15015452

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

Physical Property

• Partition Coefficient: 1.54

Product Information

• Purity: 90+%
• Salt Data: HCl