1-tert-butyl-4-chloropiperidine

• ChemBase ID: 804562
• Molecular Formular: C9H18ClN
• Molecular Mass: 175.69892
• Monoisotopic Mass: 175.11277726
• SMILES: C1(CCN(CC1)C(C)(C)C)Cl
• Canonical SMILES: ClC1CCN(CC1)C(C)(C)C
• InChI: InChI=1S/C9H18ClN/c1-9(2,3)11-6-4-8(10)5-7-11/h8H,4-7H2,1-3H3
• InChIKey: HWMXPYHJTVUJQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-4-chloropiperidine
• IUPAC Traditional name: 1-tert-butyl-4-chloropiperidine
• Synonyms: 1-TERT-BUTYL-4-CHLORO-PIPERIDINE

Database IDs

• CAS Number: 5570-81-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.446452
• LogD (pH = 7.4): -0.10061832
• Log P: 1.9167806
• Molar Refractivity: 50.569 cm^3
• Polarizability: 19.918428 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%