1-benzyl-1,2-dihydropyridin-2-imine hydrochloride

• ChemBase ID: 241850
• Molecular Formular: C12H13ClN2
• Molecular Mass: 220.69802
• Monoisotopic Mass: 220.07672611
• SMILES: n1(c(=N)cccc1)Cc1ccccc1.Cl
• Canonical SMILES: N=c1ccccn1Cc1ccccc1.Cl
• InChI: InChI=1S/C12H12N2.ClH/c13-12-8-4-5-9-14(12)10-11-6-2-1-3-7-11;/h1-9,13H,10H2;1H
• InChIKey: XGHWYMGETWNJOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1,2-dihydropyridin-2-imine hydrochloride
• IUPAC Traditional name: 1-benzylpyridin-2-imine hydrochloride
• Synonyms: 1-benzylpyridin-2(1H)-imine hydrochloride

Database IDs

• CAS Number: 58171-11-2
• MDL Number: MFCD00187832
• PubChem SID: 164297760
• PubChem CID: 16195936

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.28681716
• LogD (pH = 7.4): -0.17874648
• Log P: 2.1270726
• Molar Refractivity: 70.4246 cm^3
• Polarizability: 22.062305 Å^3
• Polar Surface Area: 27.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 1.685

Product Information

• Purity: 95%
• Salt Data: HCl