2-[(naphthalen-1-yl)methyl]-4,5-dihydro-1H-imidazole nitrate

• ChemBase ID: 798299
• Molecular Formular: C14H14N3O3-
• Molecular Mass: 272.27926
• Monoisotopic Mass: 272.10351632
• SMILES: N1C(=NCC1)Cc1c2ccccc2ccc1.[N+](=O)([O-])[O-]
• Canonical SMILES: C1CN=C(N1)Cc1cccc2c1cccc2.[O-][N+](=O)[O-]
• InChI: InChI=1S/C14H14N2.NO3/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14;2-1(3)4/h1-7H,8-10H2,(H,15,16);/q;-1
• InChIKey: HZVHPACMMGWUIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(naphthalen-1-yl)methyl]-4,5-dihydro-1H-imidazole nitrate
• IUPAC Traditional name: naphazoline nitrate
• Synonyms: 2-(1-naphthylmethyl)imidazoline nitrate

Database IDs

• CAS Number: 5144-52-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.22005366
• LogD (pH = 7.4): -0.070375994
• Log P: 2.193117
• Molar Refractivity: 65.5195 cm^3
• Polarizability: 26.432104 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%