1-methyl-1H-imidazole-4,5-dicarboxylic acid

• ChemBase ID: 52848
• Molecular Formular: C6H6N2O4
• Molecular Mass: 170.12284
• Monoisotopic Mass: 170.03275668
• SMILES: c1nc(c(n1C)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1n(C)cnc1C(=O)O
• InChI: InChI=1S/C6H6N2O4/c1-8-2-7-3(5(9)10)4(8)6(11)12/h2H,1H3,(H,9,10)(H,11,12)
• InChIKey: YARDQACXPOQDMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-imidazole-4,5-dicarboxylic acid
• IUPAC Traditional name: 1-methylimidazole-4,5-dicarboxylic acid
• Synonyms: 1-Methyl-1H-imidazole-4,5-dicarboxylic acid; 4,5-Dicarboxy-1-methyl-1H-imidazole; 4,5-DICARBOXY-1-METHYL-1H-IMIDAZOLE

Database IDs

• CAS Number: 19485-38-2
• MDL Number: MFCD01552045
• PubChem SID: 162057611
• PubChem CID: 152258

CALCULATED PROPERTIES

• Acid pKa: 3.4237556
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.2824657
• LogD (pH = 7.4): -6.288939
• Log P: -0.654585
• Molar Refractivity: 37.9274 cm^3
• Polarizability: 13.864105 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 262°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%; 98%