methyl 2-(2-chloro-5-formyl-1H-imidazol-1-yl)acetate

• ChemBase ID: 803075
• Molecular Formular: C7H7ClN2O3
• Molecular Mass: 202.59508
• Monoisotopic Mass: 202.01451977
• SMILES: C(C(=O)OC)n1c(ncc1C=O)Cl
• Canonical SMILES: COC(=O)Cn1c(Cl)ncc1C=O
• InChI: InChI=1S/C7H7ClN2O3/c1-13-6(12)3-10-5(4-11)2-9-7(10)8/h2,4H,3H2,1H3
• InChIKey: NBTSHOYDSUSDBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-chloro-5-formyl-1H-imidazol-1-yl)acetate
• IUPAC Traditional name: methyl 2-(2-chloro-5-formylimidazol-1-yl)acetate
• Synonyms: (2-CHLORO-5-FORMYL-IMIDAZOL-1-YL)-ACETIC ACID METHYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.24833664
• LogD (pH = 7.4): 0.24884059
• Log P: 0.24884702
• Molar Refractivity: 46.2506 cm^3
• Polarizability: 17.49035 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%