4-butylpiperidine hydrochloride

• ChemBase ID: 63732
• Molecular Formular: C9H20ClN
• Molecular Mass: 177.7148
• Monoisotopic Mass: 177.12842733
• SMILES: C(C1CCNCC1)CCC.Cl
• Canonical SMILES: CCCCC1CCNCC1.Cl
• InChI: InChI=1S/C9H19N.ClH/c1-2-3-4-9-5-7-10-8-6-9;/h9-10H,2-8H2,1H3;1H
• InChIKey: PJZNWESBJXCGSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butylpiperidine hydrochloride
• IUPAC Traditional name: 4-butylpiperidine hydrochloride
• Synonyms: 4-n-Butylpiperidine Hydrochloride; 4-Butylpiperidine hydrochloride

Database IDs

• CAS Number: 372195-85-2
• MDL Number: MFCD09025421
• PubChem SID: 162029471
• PubChem CID: 22989546

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.95337576
• LogD (pH = 7.4): -0.49705973
• Log P: 2.2782128
• Molar Refractivity: 45.187 cm^3
• Polarizability: 18.13941 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%