4-tert-butylpiperidine hydrochloride

• ChemBase ID: 17755
• Molecular Formular: C9H20ClN
• Molecular Mass: 177.7148
• Monoisotopic Mass: 177.12842733
• SMILES: C1C(CCNC1)C(C)(C)C.Cl
• Canonical SMILES: CC(C1CCNCC1)(C)C.Cl
• InChI: InChI=1S/C9H19N.ClH/c1-9(2,3)8-4-6-10-7-5-8;/h8,10H,4-7H2,1-3H3;1H
• InChIKey: RWQQDIHTYQYXDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butylpiperidine hydrochloride
• IUPAC Traditional name: 4-tert-butylpiperidine hydrochloride
• Synonyms: 4-tert-Butyl-piperidine hydrochloride; 4-(tert-butyl)piperidine hydrochloride

Database IDs

• CAS Number: 69682-13-9
• MDL Number: MFCD05865119
• PubChem SID: 160981062
• PubChem CID: 2794676

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2554078
• LogD (pH = 7.4): -0.7980489
• Log P: 1.9761417
• Molar Refractivity: 45.0087 cm^3
• Polarizability: 18.13941 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90%