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

• ChemBase ID: 72211
• Molecular Formular: C6H12ClN
• Molecular Mass: 133.61918
• Monoisotopic Mass: 133.06582707
• SMILES: C1=C(CCNC1)C.Cl
• Canonical SMILES: CC1=CCNCC1.Cl
• InChI: InChI=1S/C6H11N.ClH/c1-6-2-4-7-5-3-6;/h2,7H,3-5H2,1H3;1H
• InChIKey: ZCJOZBAPTJGKNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22123337
• PubChem SID: 162104243
• PubChem CID: 13241116

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.5180423
• LogD (pH = 7.4): -1.7345185
• Log P: 0.6948347
• Molar Refractivity: 32.08 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

• Hydrophobicity(logP): 1.17

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%