4(1H)-Quinazolinone,3-ethyl-2,3-dihydro-2-thioxo- supplier

Name
3-ETHYL-2-THIOXO-1,2,3,4-TETRAHYDROQUINAZOLIN-4-ONE
EINECS
CAS No. 13906-08-6
Article Data19
CAS DataBase
Density 1.34g/cm³
Solubility
Melting Point 256 - 258°C
Formula C₁₀H₁₀N₂OS
Boiling Point 337 °C at 760 mmHg
Molecular Weight 206.268
Flash Point 157.6 °C
Transport Information
Appearance
Safety
Risk Codes Xi:Irritant;
Molecular Structure
Hazard Symbols Xi
Synonyms 2,4(1H,3H)-Quinazolinedione,3-ethyl-2-thio- (8CI);3-Ethyl-1,2,3,4-tetrahydro-4-oxo-2-thioxoquinazoline;3-Ethyl-2-mercapto-4-quinazolinone;3-Ethyl-4-oxo-2-thiono-1,2,3,4-tetrahydroquinazoline;NSC 176350;
PSA 69.88000
LogP 2.07900

4(1H)-Quinazolinone,3-ethyl-2,3-dihydro-2-thioxo- Specification

The 4(1H)-Quinazolinone,3-ethyl-2,3-dihydro-2-thioxo-, with CAS registry number 13906-08-6, has the systematic name of 3-ethyl-2-thioxo-2,3-dihydroquinazolin-4(1H)-one. Besides this, it is also called 3-Ethyl-2-thioxo-1,2,3,4-tetrahydroquinazolin-4-one. And the chemical formula of this chemical is C₁₀H₁₀N₂OS.

Physical properties of 4(1H)-Quinazolinone,3-ethyl-2,3-dihydro-2-thioxo-: (1)ACD/LogP: 1.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.12; (4)ACD/LogD (pH 7.4): 0.58; (5)ACD/BCF (pH 5.5): 2.66; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 41.55; (8)ACD/KOC (pH 7.4): 12.22; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 55.64 Å²; (13)Index of Refraction: 1.68; (14)Molar Refractivity: 57.98 cm³; (15)Molar Volume: 153.3 cm³; (16)Polarizability: 22.98×10^-24cm³; (17)Surface Tension: 67.1 dyne/cm; (18)Density: 1.34 g/cm³; (19)Flash Point: 157.6 °C; (20)Enthalpy of Vaporization: 58.02 kJ/mol; (21)Boiling Point: 337 °C at 760 mmHg; (22)Vapour Pressure: 0.000108 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2c1c(cccc1)NC(=S)N2CC
(2)InChI: InChI=1/C10H10N2OS/c1-2-12-9(13)7-5-3-4-6-8(7)11-10(12)14/h3-6H,2H2,1H3,(H,11,14)
(3)InChIKey: OCZQWRFOQPLYPD-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C10H10N2OS/c1-2-12-9(13)7-5-3-4-6-8(7)11-10(12)14/h3-6H,2H2,1H3,(H,11,14)
(5)Std. InChIKey: OCZQWRFOQPLYPD-UHFFFAOYSA-N

Product Name

3-ETHYL-2-THIOXO-1,2,3,4-TETRAHYDROQUINAZOLIN-4-ONE

4(1H)-Quinazolinone,3-ethyl-2,3-dihydro-2-thioxo- Specification

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