1,3-Benzodioxole - CAS 274-09-9
Catalog: |
BB019564 |
Product Name: |
1,3-Benzodioxole |
CAS: |
274-09-9 |
Synonyms: |
1,3-benzodioxole |
IUPAC Name: | 1,3-benzodioxole |
Description: | 1,3-Benzodioxole (CAS# 274-09-9) is important in the process of eliminating drugs from the body. |
Molecular Weight: | 122.12 |
Molecular Formula: | C7H6O2 |
Canonical SMILES: | C1OC2=CC=CC=C2O1 |
InChI: | InChI=1S/C7H6O2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2 |
InChI Key: | FTNJQNQLEGKTGD-UHFFFAOYSA-N |
Boiling Point: | 172-173 °C |
Melting Point: | -18 °C |
Purity: | 95 % |
Density: | 1.06 g/cm3 |
Appearance: | Clear colourless to light yellow liquid |
Storage: | Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a cool, dry, well-ventilated area away from incompatible substances. Flammables-area. |
MDL: | MFCD00005818 |
LogP: | 1.41530 |
Vapor Pressure: | 0.57 [mmHg] |
GHS Hazard Statement: | H226 (52.22%): Flammable liquid and vapor [Warning Flammable liquids]; H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H332 (44.44%): Harmful if inhaled [Warning Acute toxicity, inhalation] |
Precautionary Statement: | P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P317, P303+P361+P353, P304+P340, P317, P330, P370+P378, P403+P235, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
32987920 | 20200924 | Quasi-Irreversible Inhibition of CYP2D6 by Berberine | Pharmaceutics |
31729174 | 20200107 | Discovery of Biased Mu-Opioid Receptor Agonists for the Treatment of Pain | ChemMedChem |
23721565 | 20130617 | Bioactivation of sitaxentan in liver microsomes, hepatocytes, and expressed human P450s with characterization of the glutathione conjugate by liquid chromatography tandem mass spectrometry | Chemical research in toxicology |
23022280 | 20121101 | Structure-activity relationship study of pyrimido[1,2-c][1,3]benzothiazin-6-imine derivatives for potent anti-HIV agents | Bioorganic & medicinal chemistry |
22925448 | 20121001 | Competitive antagonism of insect GABA receptors by iminopyridazine derivatives of GABA | Bioorganic & medicinal chemistry |
Complexity: | 91.1 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 122.03677943 |
Formal Charge: | 0 |
Heavy Atom Count: | 9 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 122.03677943 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 18.5 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.1 |
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