1-[(4-methylphenyl)methyl]-1,2-dihydropyridin-2-imine hydrochloride

• ChemBase ID: 249667
• Molecular Formular: C13H15ClN2
• Molecular Mass: 234.7246
• Monoisotopic Mass: 234.09237617
• SMILES: n1(c(=N)cccc1)Cc1ccc(cc1)C.Cl
• Canonical SMILES: Cc1ccc(cc1)Cn1ccccc1=N.Cl
• InChI: InChI=1S/C13H14N2.ClH/c1-11-5-7-12(8-6-11)10-15-9-3-2-4-13(15)14;/h2-9,14H,10H2,1H3;1H
• InChIKey: JNISSVMSBMBYRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methylphenyl)methyl]-1,2-dihydropyridin-2-imine hydrochloride
• IUPAC Traditional name: 1-[(4-methylphenyl)methyl]pyridin-2-imine hydrochloride
• Synonyms: 1-(4-methylbenzyl)pyridin-2(1H)-imine hydrochloride

Database IDs

• MDL Number: MFCD07310990
• PubChem SID: 164305577
• PubChem CID: 16248876

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.22660424
• LogD (pH = 7.4): 0.3346765
• Log P: 2.6404939
• Molar Refractivity: 75.4658 cm^3
• Polarizability: 23.828255 Å^3
• Polar Surface Area: 27.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): 2.184

Product Information

• Purity: 95%
• Salt Data: HCl