4-Acetamido-3-nitrobenzoic acid - CAS 1539-06-6
Catalog: |
BB010950 |
Product Name: |
4-Acetamido-3-nitrobenzoic acid |
CAS: |
1539-06-6 |
Synonyms: |
4-acetamido-3-nitrobenzoic acid |
IUPAC Name: | 4-acetamido-3-nitrobenzoic acid |
Description: | 4-Acetamido-3-nitrobenzoic acid (CAS# 1539-06-6) is a useful research chemical. |
Molecular Weight: | 224.17 |
Molecular Formula: | C9H8N2O5 |
Canonical SMILES: | CC(=O)NC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-] |
InChI: | InChI=1S/C9H8N2O5/c1-5(12)10-7-3-2-6(9(13)14)4-8(7)11(15)16/h2-4H,1H3,(H,10,12)(H,13,14) |
InChI Key: | BRQIMWBIZLRLSV-UHFFFAOYSA-N |
Boiling Point: | 497.4 °C at 760 mmHg |
Melting Point: | 220-224 °C |
Purity: | 95 % |
Density: | 1.526 g/cm3 |
Appearance: | Beige to yellow crystalline powder |
MDL: | MFCD00014703 |
LogP: | 1.84760 |
GHS Hazard Statement: | H317 (90.48%): May cause an allergic skin reaction [Warning Sensitization, Skin] |
Precautionary Statement: | P261, P272, P280, P302+P352, P321, P333+P313, P363, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-106215902-A | Feature board for adsorption of aniline and preparation method thereof | 20160924 |
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PMID | Publication Date | Title | Journal |
9406595 | 19971205 | Design and synthesis of benzoic acid derivatives as influenza neuraminidase inhibitors using structure-based drug design | Journal of medicinal chemistry |
7650674 | 19950818 | Structure-based inhibitors of influenza virus sialidase. A benzoic acid lead with novel interaction | Journal of medicinal chemistry |
Complexity: | 312 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 224.04332136 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 224.04332136 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 112 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.7 |
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