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

• ChemBase ID: 803074
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: n1(c(ncc1C=O)C(=O)OC)C
• Canonical SMILES: Cn1c(ncc1C=O)C(=O)OC
• InChI: InChI=1S/C7H8N2O3/c1-9-5(4-10)3-8-6(9)7(11)12-2/h3-4H,1-2H3
• InChIKey: BGMYECXTIDQLDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.10808286
• LogD (pH = 7.4): -0.10802358
• Log P: -0.108022824
• Molar Refractivity: 41.8735 cm^3
• Polarizability: 15.355912 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%