4-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyridine dihydrochloride

• ChemBase ID: 246595
• Molecular Formular: C11H16Cl2N2
• Molecular Mass: 247.16414
• Monoisotopic Mass: 246.06905388
• SMILES: C1(=CCNCC1)c1c(ccnc1)C.Cl.Cl
• Canonical SMILES: Cc1ccncc1C1=CCNCC1.Cl.Cl
• InChI: InChI=1S/C11H14N2.2ClH/c1-9-2-5-13-8-11(9)10-3-6-12-7-4-10;;/h2-3,5,8,12H,4,6-7H2,1H3;2*1H
• InChIKey: FTXBSBOYFXQMNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyridine dihydrochloride
• IUPAC Traditional name: 4-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyridine dihydrochloride
• Synonyms: 4-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyridine dihydrochloride

Database IDs

• PubChem SID: 164302505
• PubChem CID: 71758030

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1916544
• LogD (pH = 7.4): -0.85838306
• Log P: 1.263121
• Molar Refractivity: 55.0593 cm^3
• Polarizability: 21.059952 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256°C
• Hydrophobicity(logP): 1.241

Product Information

• Purity: 95%