5-Nitrothiophene-2-carboxylic acid - CAS 6317-37-9
Catalog: |
BB032038 |
Product Name: |
5-Nitrothiophene-2-carboxylic acid |
CAS: |
6317-37-9 |
Synonyms: |
5-nitrothiophene-2-carboxylic acid |
IUPAC Name: | 5-nitrothiophene-2-carboxylic acid |
Description: | 5-Nitrothiophene-2-carboxylic acid (CAS# 6317-37-9) is a reagent used in the preparation of benzothiophene amides which fuctions as nicotinamide ribosyltransferase inhibitors with potential antitumor and anticancer activities. It also functions as an intermediate in varying organic transformations. |
Molecular Weight: | 173.15 |
Molecular Formula: | C5H3NO4S |
Canonical SMILES: | C1=C(SC(=C1)[N+](=O)[O-])C(=O)O |
InChI: | InChI=1S/C5H3NO4S/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8) |
InChI Key: | UNEPVPOHGXLUIR-UHFFFAOYSA-N |
Boiling Point: | 367.2 °C at 760 mmHg |
Melting Point: | 156-159 (Lit.) °C |
Purity: | 95 % |
Density: | 1.676 g/cm3 |
Appearance: | Pale yellow solid |
MDL: | MFCD00159552 |
LogP: | 1.87770 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-111440141-A | Preparation method of hydroxymethyl substituted aromatic heterocyclic compound | 20200520 |
WO-2021119808-A1 | Antiviral compounds, compositions and methods of use | 20191216 |
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PMID | Publication Date | Title | Journal |
21579385 | 20100508 | Pyridinium 5-nitro-thio-phene-2-carboxyl-ate | Acta crystallographica. Section E, Structure reports online |
15962942 | 20050601 | Prediction of genotoxicity of chemical compounds by statistical learning methods | Chemical research in toxicology |
Complexity: | 189 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 172.97827875 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 172.97827875 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 111 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.6 |
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Carbonyl Compounds
Thiophenes
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