5-chloro-1-(13C)methyl-4-nitro(2,4,5-13C3)-1H-imidazole

• ChemBase ID: 164426
• Molecular Formular: C4H4ClN3O2
• Molecular Mass: 165.51707935
• Monoisotopic Mass: 165.01262342
• SMILES: [13c]1([13c](n[13cH]n1[13CH3])[N+](=O)[O-])Cl
• Canonical SMILES: [O-][N+](=O)[13c]1n[13cH]n([13c]1Cl)[13CH3]
• InChI: InChI=1S/C4H4ClN3O2/c1-7-2-6-4(3(7)5)8(9)10/h2H,1H3/i1+1,2+1,3+1,4+1
• InChIKey: OSJUNMSWBBOTQU-JCDJMFQYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-(^1^3C)methyl-4-nitro(2,4,5-^1^3C₃)-1H-imidazole
• IUPAC Traditional name: 5-chloro-1-(^1^3C)methyl-4-nitro(2,4,5-^1^3C₃)imidazole
• Synonyms: 5-Chloro-1-methyl-4-nitro-1H-imidazole-13C4; 1-Methyl-4-nitro-5-chloroimidazole-13C4; NSC 7852-13C4; 5-Chloro-1-methyl-4-nitroimidazole-13C4

Database IDs

• PubChem SID: 162258561
• PubChem CID: 71314767

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.93194884
• LogD (pH = 7.4): 0.9319489
• Log P: 0.9319489
• Molar Refractivity: 36.3536 cm^3
• Polarizability: 12.978122 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane-Methanol; Dimethyl Sulfoxide; Methanol
• Apperance: Off-White Solid

Safety Information

• Storage Condition: Refrigerator