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

• ChemBase ID: 164398
• Molecular Formular: C4H5ClN2
• Molecular Mass: 120.51951935
• Monoisotopic Mass: 120.0275452
• SMILES: [13c]1([13cH]n[13cH]n1[13CH3])Cl
• Canonical SMILES: [13CH3]n1[13cH]n[13cH][13c]1Cl
• InChI: InChI=1S/C4H5ClN2/c1-7-3-6-2-4(7)5/h2-3H,1H3/i1+1,2+1,3+1,4+1
• InChIKey: NYDGOZPYEABERA-JCDJMFQYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162258533
• PubChem CID: 71314759

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

Physical Property

• Solubility: Dichloromethane; Diethyl Ether
• Apperance: Red Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - C369187

A labelled useful synthetic intermediate.