4-methylpiperidine-4-carbonitrile hydrochloride

• ChemBase ID: 248485
• Molecular Formular: C7H13ClN2
• Molecular Mass: 160.64452
• Monoisotopic Mass: 160.07672611
• SMILES: N#CC1(CCNCC1)C.Cl
• Canonical SMILES: N#CC1(C)CCNCC1.Cl
• InChI: InChI=1S/C7H12N2.ClH/c1-7(6-8)2-4-9-5-3-7;/h9H,2-5H2,1H3;1H
• InChIKey: UWLNGLZSXULFBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpiperidine-4-carbonitrile hydrochloride
• IUPAC Traditional name: 4-methylpiperidine-4-carbonitrile hydrochloride
• Synonyms: 4-methylpiperidine-4-carbonitrile hydrochloride

Database IDs

• CAS Number: 948894-26-6
• MDL Number: MFCD12406584
• PubChem SID: 164304395
• PubChem CID: 57516610

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.643697
• LogD (pH = 7.4): -1.4002322
• Log P: 0.49419534
• Molar Refractivity: 36.5556 cm^3
• Polarizability: 14.26212 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.263

Product Information

• Purity: 95%; 95+%; 97%; 98%