methyl 2-formyl-1-methyl-1H-imidazole-5-carboxylate

• ChemBase ID: 803073
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: n1c(n(c(c1)C(=O)OC)C)C=O
• Canonical SMILES: Cn1c(cnc1C=O)C(=O)OC
• InChI: InChI=1S/C7H8N2O3/c1-9-5(7(11)12-2)3-8-6(9)4-10/h3-4H,1-2H3
• InChIKey: XSVVORFWPGPINR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-formyl-1-methyl-1H-imidazole-5-carboxylate
• IUPAC Traditional name: methyl 2-formyl-3-methylimidazole-4-carboxylate
• Synonyms: 2-FORMYL-3-METHYL-3H-IMIDAZOLE-4-CARBOXYLIC ACID METHYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.38051018
• LogD (pH = 7.4): 0.38066795
• Log P: 0.38066995
• Molar Refractivity: 41.8603 cm^3
• Polarizability: 15.354865 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%