4-methylidenepiperidine hydrochloride

• ChemBase ID: 270968
• Molecular Formular: C6H12ClN
• Molecular Mass: 133.61918
• Monoisotopic Mass: 133.06582707
• SMILES: N1CCC(=C)CC1.Cl
• Canonical SMILES: C=C1CCNCC1.Cl
• InChI: InChI=1S/C6H11N.ClH/c1-6-2-4-7-5-3-6;/h7H,1-5H2;1H
• InChIKey: XGMSENVPQPNOHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylidenepiperidine hydrochloride
• IUPAC Traditional name: 4-methylidenepiperidine hydrochloride
• Synonyms: 4-methylidenepiperidine hydrochloride

Database IDs

• MDL Number: MFCD17977038
• PubChem SID: 164326878
• PubChem CID: 22665826

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.6029453
• LogD (pH = 7.4): -1.6874628
• Log P: 0.59686095
• Molar Refractivity: 31.1615 cm^3
• Polarizability: 12.366833 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 0.97

Product Information

• Purity: 95%