2-(2-methyl-4-nitro-1H-imidazol-1-yl)acetic acid

• ChemBase ID: 37891
• Molecular Formular: C6H7N3O4
• Molecular Mass: 185.13748
• Monoisotopic Mass: 185.04365572
• SMILES: c1(nc(n(c1)CC(=O)O)C)[N+](=O)[O-]
• Canonical SMILES: OC(=O)Cn1cc(nc1C)[N+](=O)[O-]
• InChI: InChI=1S/C6H7N3O4/c1-4-7-5(9(12)13)2-8(4)3-6(10)11/h2H,3H2,1H3,(H,10,11)
• InChIKey: NLTLZGISRLBDJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-4-nitro-1H-imidazol-1-yl)acetic acid
• IUPAC Traditional name: (2-methyl-4-nitroimidazol-1-yl)acetic acid
• Synonyms: (2-Methyl-4-nitro-1H-imidazol-1-yl)acetic acid; 2-(2-methyl-4-nitro-1H-imidazol-1-yl)acetic acid

Database IDs

• CAS Number: 16230-87-8
• MDL Number: MFCD01721818
• PubChem SID: 161001198
• PubChem CID: 204395

CALCULATED PROPERTIES

• Acid pKa: 2.7928083
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2630994
• LogD (pH = 7.4): -3.2625067
• Log P: 0.21394162
• Molar Refractivity: 41.0688 cm^3
• Polarizability: 15.268396 Å^3
• Polar Surface Area: 98.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C
• Hydrophobicity(logP): -0.485

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%