4-Nitrocatechol - CAS 3316-09-4
Catalog: |
BB021580 |
Product Name: |
4-Nitrocatechol |
CAS: |
3316-09-4 |
Synonyms: |
4-nitrobenzene-1,2-diol |
IUPAC Name: | 4-nitrobenzene-1,2-diol |
Description: | 4-Nitrocatechol can be used as a catalyst and an antibacterial against intestinal bacteria. |
Molecular Weight: | 155.11 |
Molecular Formula: | C6H5NO4 |
Canonical SMILES: | C1=CC(=C(C=C1[N+](=O)[O-])O)O |
InChI: | InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H |
InChI Key: | XJNPNXSISMKQEX-UHFFFAOYSA-N |
Boiling Point: | 358.2 °C at 760 mmHg |
Melting Point: | 173-177 °C |
Purity: | 95 % |
Density: | 1.58 g/cm3 |
Appearance: | Yellow to mustard-colored crystalline powder |
MDL: | MFCD00007242 |
LogP: | 1.52920 |
GHS Hazard Statement: | H302 (11.63%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
KR-102252056-B1 | Recombinant vector and method for producing reconstituted cytochrome p450 oxygenase-reductase fusion protein using the same | 20200513 |
WO-2021207221-A1 | Photocatalysts for water oxidation | 20200407 |
JP-2021143893-A | Quantification method for endocrine disruptors, etc. | 20200311 |
WO-2021181987-A1 | Method for determining quantity of endocrine disruptor and like | 20200311 |
CN-111196602-A | Preparation method and application of porous graphene-like nano carbon sheet doped with double hetero atoms | 20200109 |
PMID | Publication Date | Title | Journal |
32198085 | 20200501 | Mechanism-based inactivation of cytochrome P450 2D6 by Notopterol | Chemico-biological interactions |
31870919 | 20200201 | CYPs-mediated drug-drug interactions on psoralidin, isobavachalcone, neobavaisoflavone and daidzein in rats liver microsomes | Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association |
30599194 | 20190315 | End-product inhibition of skatole-metabolising enzymes CYP1A, CYP2A19 and CYP2E1 in porcine and piscine hepatic microsomes | Toxicology letters |
28778369 | 20170901 | Discovery of new leads against Mycobacterium tuberculosis using scaffold hopping and shape based similarity | Bioorganic & medicinal chemistry |
24924949 | 20140805 | Inhibition of human cytochrome P450 2E1 and 2A6 by aldehydes: structure and activity relationships | Chemico-biological interactions |
Complexity: | 155 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 155.02185764 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 155.02185764 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 86.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.7 |
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