1,2,3,6-tetrahydropyridine-4-carbonitrile hydrochloride

• ChemBase ID: 245162
• Molecular Formular: C6H9ClN2
• Molecular Mass: 144.60206
• Monoisotopic Mass: 144.04542598
• SMILES: N#CC1=CCNCC1.Cl
• Canonical SMILES: N#CC1=CCNCC1.Cl
• InChI: InChI=1S/C6H8N2.ClH/c7-5-6-1-3-8-4-2-6;/h1,8H,2-4H2;1H
• InChIKey: HOAOYNOEWCAMSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,6-tetrahydropyridine-4-carbonitrile hydrochloride
• IUPAC Traditional name: 1,2,3,6-tetrahydropyridine-4-carbonitrile hydrochloride
• Synonyms: 1,2,3,6-tetrahydropyridine-4-carbonitrile hydrochloride

Database IDs

• MDL Number: MFCD22741307
• PubChem SID: 164301072
• PubChem CID: 71757658

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8875182
• LogD (pH = 7.4): -1.3620309
• Log P: 0.11114287
• Molar Refractivity: 32.7765 cm^3
• Polarizability: 12.179139 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.626

Product Information

• Purity: 95%