2-(Trifluoromethyl)phenothiazine - CAS 92-30-8
Catalog: |
BB057221 |
Product Name: |
2-(Trifluoromethyl)phenothiazine |
CAS: |
92-30-8 |
Synonyms: |
2-(Trifluoromethyl)-10H-phenothiazine; 2-(Trifluoromethyl)phenothiazine; NSC 50438 |
IUPAC Name: | 2-(trifluoromethyl)-10H-phenothiazine |
Description: | 2-(Trifluoromethyl)phenothiazine is used in the synthesis of antitubercolosis pharmaceuticals as well as antiproliferatives. |
Molecular Weight: | 267.27 |
Molecular Formula: | C13H8F3NS |
Canonical SMILES: | C1=CC=C2C(=C1)NC3=C(S2)C=CC(=C3)C(F)(F)F |
InChI: | InChI=1S/C13H8F3NS/c14-13(15,16)8-5-6-12-10(7-8)17-9-3-1-2-4-11(9)18-12/h1-7,17H |
InChI Key: | RKGYJVASTMCSHZ-UHFFFAOYSA-N |
Melting Point: | 188-190°C (dec.) |
Solubility: | DMSO (Slightly), Methanol (Slightly) |
Appearance: | Pale Yellow to Light Green Solid |
Storage: | -20°C Freezer |
References: | Prinz, H. et al. J. Med. Chem., 54, 4247 (2011); Kunciw, D. et al. Bioorg. Med. Chem. Lett., 22, 5679 (2012). |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P264, P270, P273, P301+P317, P330, P391, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
19144451 | 20090601 | Molecular properties of psychopharmacological drugs determining non-competitive inhibition of 5-HT3A receptors | European journal of medicinal chemistry |
Complexity: | 307 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 267.03295492 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 267.03295492 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 37.3Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 5 |
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