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

• ChemBase ID: 257617
• Molecular Formular: C10H8ClN3O4
• Molecular Mass: 269.64122
• Monoisotopic Mass: 269.02033343
• SMILES: c1([N+](=O)[O-])c(n2cncc2)ccc(c1)C(=O)O.Cl
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1n1cncc1)C(=O)O.Cl
• InChI: InChI=1S/C10H7N3O4.ClH/c14-10(15)7-1-2-8(9(5-7)13(16)17)12-4-3-11-6-12;/h1-6H,(H,14,15);1H
• InChIKey: ZDNPZXIUINEQGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-yl)-3-nitrobenzoic acid hydrochloride
• IUPAC Traditional name: 4-(imidazol-1-yl)-3-nitrobenzoic acid hydrochloride
• Synonyms: 4-(1H-imidazol-1-yl)-3-nitrobenzoic acid hydrochloride

Database IDs

• MDL Number: MFCD11505505
• PubChem SID: 164313527
• PubChem CID: 43810713

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: 244 - 246°C
• Hydrophobicity(logP): 1.807

Product Information

• Purity: 95%