2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazol-3-ium chloride

• ChemBase ID: 798302
• Molecular Formular: C13H17ClN2
• Molecular Mass: 236.74048
• Monoisotopic Mass: 236.10802623
• SMILES: [Cl-].C1C[NH+]=C(N1)C1CCCc2ccccc12
• Canonical SMILES: C1CNC(=[NH+]1)C1CCCc2c1cccc2.[Cl-]
• InChI: InChI=1S/C13H16N2.ClH/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13;/h1-2,4,6,12H,3,5,7-9H2,(H,14,15);1H
• InChIKey: BJORNXNYWNIWEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazol-3-ium chloride
• IUPAC Traditional name: 2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-3H-imidazol-1-ium chloride
• Synonyms: tetrahydrozoline hydrochloride

Database IDs

• CAS Number: 522-48-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.17214893
• LogD (pH = 7.4): -0.015310861
• Log P: 2.2408907
• Molar Refractivity: 72.6987 cm^3
• Polarizability: 23.848045 Å^3
• Polar Surface Area: 26.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%