2-(butan-2-yl)piperidine hydrochloride

• ChemBase ID: 277339
• Molecular Formular: C9H20ClN
• Molecular Mass: 177.7148
• Monoisotopic Mass: 177.12842733
• SMILES: N1C(C(CC)C)CCCC1.Cl
• Canonical SMILES: CCC(C1CCCCN1)C.Cl
• InChI: InChI=1S/C9H19N.ClH/c1-3-8(2)9-6-4-5-7-10-9;/h8-10H,3-7H2,1-2H3;1H
• InChIKey: GBAVQAFHULGZLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butan-2-yl)piperidine hydrochloride
• IUPAC Traditional name: 2-(sec-butyl)piperidine hydrochloride
• Synonyms: 2-(butan-2-yl)piperidine hydrochloride

Database IDs

• MDL Number: MFCD19686424
• PubChem SID: 164333249
• PubChem CID: 54594617

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.83135986
• LogD (pH = 7.4): -0.5726338
• Log P: 2.4061265
• Molar Refractivity: 44.8508 cm^3
• Polarizability: 18.13941 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 2.911

Product Information

• Purity: 95%