4,5-dimethyl 1H-imidazole-4,5-dicarboxylate

• ChemBase ID: 52847
• Molecular Formular: C7H8N2O4
• Molecular Mass: 184.14942
• Monoisotopic Mass: 184.04840675
• SMILES: c1nc(c([nH]1)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]cnc1C(=O)OC
• InChI: InChI=1S/C7H8N2O4/c1-12-6(10)4-5(7(11)13-2)9-3-8-4/h3H,1-2H3,(H,8,9)
• InChIKey: CUIWFAXEALIQJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl 1H-imidazole-4,5-dicarboxylate
• IUPAC Traditional name: 4,5-dimethyl 1H-imidazole-4,5-dicarboxylate
• Synonyms: Dimethyl 1H-imidazole-4,5-dicarboxylate; Dimethyl 4,5-imidazoledicarboxylate; Dimethyl 4,5-imidazoledicarboxylate; 1H-咪唑-4,5-二甲酸二甲酯

Database IDs

• CAS Number: 3304-70-9
• MDL Number: MFCD00051338
• PubChem SID: 162057610
• PubChem CID: 76810

CALCULATED PROPERTIES

• Acid pKa: 5.343546
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3598002
• LogD (pH = 7.4): -0.99232036
• Log P: -0.03241883
• Molar Refractivity: 42.5689 cm^3
• Polarizability: 16.188509 Å^3
• Polar Surface Area: 81.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207-212 °C

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H8N2O4

DETAILS

Sigma Aldrich - 716537

Packaging
5 g in glass bottle