4-(1H-imidazol-1-yl)-3-nitrobenzoic acid

• ChemBase ID: 40434
• Molecular Formular: C10H7N3O4
• Molecular Mass: 233.18028
• Monoisotopic Mass: 233.04365572
• SMILES: c1(c(n2cncc2)ccc(c1)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1n1cncc1)C(=O)O
• InChI: InChI=1S/C10H7N3O4/c14-10(15)7-1-2-8(9(5-7)13(16)17)12-4-3-11-6-12/h1-6H,(H,14,15)
• InChIKey: FLYKERXELOIGQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-yl)-3-nitrobenzoic acid
• IUPAC Traditional name: 4-(1H-imidazol-1-yl)-3-nitrobenzoic acid; 4-(imidazol-1-yl)-3-nitrobenzoic acid
• Synonyms: 4-(1H-Imidazol-1-yl)-3-nitrobenzenecarboxylic acid; 4-Imidazol-1-yl-3-nitro-benzoic acid

Database IDs

• CAS Number: 167626-67-7
• MDL Number: MFCD01935984
• PubChem SID: 162045197
• PubChem CID: 737530

CALCULATED PROPERTIES

• Acid pKa: 4.300832
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4764242
• LogD (pH = 7.4): -1.4700654
• Log P: -0.39650837
• Molar Refractivity: 68.5873 cm^3
• Polarizability: 21.707159 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C; 267 - 269 °C; 267-269°C
• Hydrophobicity(logP): 1.807

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%