2-chloro-1-methyl-1H-imidazole-5-carbaldehyde

• ChemBase ID: 803064
• Molecular Formular: C5H5ClN2O
• Molecular Mass: 144.559
• Monoisotopic Mass: 144.00904047
• SMILES: n1(c(ncc1C=O)Cl)C
• Canonical SMILES: Cn1c(C=O)cnc1Cl
• InChI: InChI=1S/C5H5ClN2O/c1-8-4(3-9)2-7-5(8)6/h2-3H,1H3
• InChIKey: HCGHEXVFRVANBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-methyl-1H-imidazole-5-carbaldehyde
• IUPAC Traditional name: 2-chloro-3-methylimidazole-4-carbaldehyde
• Synonyms: 2-CHLORO-1-METHYL-1H-IMIDAZOLE-5-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6243198
• LogD (pH = 7.4): 0.6249615
• Log P: 0.62496966
• Molar Refractivity: 35.3969 cm^3
• Polarizability: 12.860606 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%