5-chloro-1-methyl-1H-imidazole nitrate

• ChemBase ID: 798283
• Molecular Formular: C4H5ClN3O3-
• Molecular Mass: 178.5538
• Monoisotopic Mass: 178.00194372
• SMILES: n1(cncc1Cl)C.[N+](=O)([O-])[O-]
• Canonical SMILES: Cn1cncc1Cl.[O-][N+](=O)[O-]
• InChI: InChI=1S/C4H5ClN2.NO3/c1-7-3-6-2-4(7)5;2-1(3)4/h2-3H,1H3;/q;-1
• InChIKey: VPQVBGBFWZOIEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-methyl-1H-imidazole nitrate
• IUPAC Traditional name: 5-chloro-1-methylimidazole nitrate
• Synonyms: 5-chloro-1-methyl-1h-imidazole nitrate

Database IDs

• CAS Number: 4531-53-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.15977389
• LogD (pH = 7.4): 0.3922356
• Log P: 0.3975072
• Molar Refractivity: 28.7154 cm^3
• Polarizability: 10.85243 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%