-
Name
6-hydroxy-2-phenyl-1,3-thiazin-4-one
- EINECS
- CAS No. 53277-15-9
- Article Data1
- CAS DataBase
- Density 1.36 g/cm3
- Solubility
- Melting Point
- Formula C10H7NO2S
- Boiling Point 373.1 °C at 760 mmHg
- Molecular Weight 205.23308
- Flash Point 179.5 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 1,3-Thiazine-6-one-4-ol, 2-phenyl-;
- PSA 78.43000
- LogP 1.87590
4H-1,3-Thiazin-4-one,6-hydroxy-2-phenyl- Specification
The 4H-1,3-Thiazin-4-one,6-hydroxy-2-phenyl-, with the CAS registry number of 53277-15-9, is also known as 1,3-Thiazine-6-one-4-ol, 2-phenyl-. Its molecular formula is C10H7NO2S and molecular weight is 205.23308. What's more, its IUPAC name is 6-Hydroxy-2-phenyl-1,3-thiazin-4-one. This chemical's classification code is Drug / Therapeutic Agent.
Physical properties about the 4H-1,3-Thiazin-4-one,6-hydroxy-2-phenyl- are: (1)ACD/LogP: 1.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.39; (4)ACD/LogD (pH 7.4): -1.38; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 12.97; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 63.96 Å2; (13)Index of Refraction: 1.669; (14)Molar Refractivity: 56.09 cm3; (15)Molar Volume: 150.3 cm3; (16)Surface Tension: 56.1 dyne/cm; (17)Density: 1.36 g/cm3; (18)Flash Point: 179.5 °C; (19)Enthalpy of Vaporization: 65.44 kJ/mol; (20)Boiling Point: 373.1 °C at 760 mmHg; (21)Vapour Pressure: 3.15E-06 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C/1\N=C(/SC(\O)=C\1)c2ccccc2
(2) InChI: InChI=1/C10H7NO2S/c12-8-6-9(13)14-10(11-8)7-4-2-1-3-5-7/h1-6,13H
(3) InChIKey: BMKLOJBWXMRWRE-UHFFFAOYAI
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 283mg/kg (283mg/kg) | Pharmaceutical Chemistry Journal Vol. 11, Pg. 1383, 1977. |
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