1H-imidazole-4,5-dicarboxamide

• ChemBase ID: 157584
• Molecular Formular: C5H6N4O2
• Molecular Mass: 154.12674
• Monoisotopic Mass: 154.04907545
• SMILES: c1[nH]c(c(n1)C(=O)N)C(=O)N
• Canonical SMILES: NC(=O)c1[nH]cnc1C(=O)N
• InChI: InChI=1S/C5H6N4O2/c6-4(10)2-3(5(7)11)9-1-8-2/h1H,(H2,6,10)(H2,7,11)(H,8,9)
• InChIKey: NNWAARLSYSBVPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-imidazole-4,5-dicarboxamide
• IUPAC Traditional name: 1H-imidazole-4,5-dicarboxamide
• Synonyms: 4,5-Imidazoledicarboxamide; Glycarbylamide

Database IDs

• CAS Number: 83-39-6
• MDL Number: MFCD00047022
• Beilstein Number: 147831
• PubChem SID: 162251721
• PubChem CID: 65745

CALCULATED PROPERTIES

• Acid pKa: 6.7127585
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.1614273
• LogD (pH = 7.4): -2.731639
• Log P: -2.1380923
• Molar Refractivity: 36.6751 cm^3
• Polarizability: 13.030198 Å^3
• Polar Surface Area: 114.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C5H6N4O2

DETAILS

Sigma Aldrich - 32458

Legal Information
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