trans-4-Hydroxy-3-methoxy-β-nitrostyrene - CAS 6178-42-3
Catalog: |
BB031256 |
Product Name: |
trans-4-Hydroxy-3-methoxy-β-nitrostyrene |
CAS: |
6178-42-3 |
Synonyms: |
4-(2-Nitrovinyl)guaiacol; 2-Methoxy-4-(2-nitrovinyl)phenol; 3-Methoxy-4-hydroxy-β-nitrostyrene |
IUPAC Name: | 2-methoxy-4-[(E)-2-nitroethenyl]phenol |
Description: | β-Nitrostyrene derivative, with inhibitory activity of Src and/or Syk kinase and antibacterial activity. |
Molecular Weight: | 195.17 |
Molecular Formula: | C9H9NO4 |
Canonical SMILES: | COC1=C(C=CC(=C1)C=C[N+](=O)[O-])O |
InChI: | InChI=1S/C9H9NO4/c1-14-9-6-7(2-3-8(9)11)4-5-10(12)13/h2-6,11H,1H3/b5-4+ |
InChI Key: | XVXCSPJSXIUNQJ-SNAWJCMRSA-N |
Boiling Point: | 347.0±27.0 °C at 760 mmHg |
Melting Point: | 168-170°C (lit.) |
Density: | 1.308±0.06 g/cm3 |
Solubility: | Soluble in Dichloromethane, Ethyl Acetate, Methanol |
Appearance: | Brown Solid |
MDL: | MFCD00024827 |
LogP: | 2.17140 |
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-111892507-A | Synthesis method of high-purity dopamine hydrochloride | 20200824 |
EP-3515891-A1 | Substituted 1-methyl-1,2,3,4-tetrahydroisoquinoline molecules as pcsk9 allosteric binders | 20160920 |
WO-2018057409-A1 | Substituted 1-methyl-1,2,3,4-tetrahydroisoquinoline molecules as pcsk9 allosteric binders | 20160920 |
US-2020369657-A1 | Substituted 1-methyl-1,2,3,4-tetrahydroisoquinoline molecules as pcsk9 allosteric binders | 20160920 |
US-11008313-B2 | Substituted 1-methyl-1,2,3,4-tetrahydroisoquinoline molecules as PCSK9 allosteric binders | 20160920 |
PMID | Publication Date | Title | Journal |
22310939 | 20120407 | Phthalocyanine with a giant dielectric constant | Dalton transactions (Cambridge, England : 2003) |
20850977 | 20101101 | The synthesis and biologic evaluation of anti-platelet and cytotoxic β-nitrostyrenes | Bioorganic & medicinal chemistry |
19709889 | 20090915 | E-Combretastatin and E-resveratrol structural modifications: antimicrobial and cancer cell growth inhibitory beta-E-nitrostyrenes | Bioorganic & medicinal chemistry |
19254842 | 20090401 | Pharmacophore modeling study based on known spleen tyrosine kinase inhibitors together with virtual screening for identifying novel inhibitors | Bioorganic & medicinal chemistry letters |
4219192 | 19741101 | [Structure and antitubercular activity of some diphenyl esters] | Farmakologiia i toksikologiia |
Complexity: | 223 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 1 |
Exact Mass: | 195.05315777 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 195.05315777 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 75.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.9 |
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