The 4(3H)-Pyrimidinone,6-amino-2-(ethylthio)-, with the CAS registry number 37660-22-3, is also known as 6-Amino-2-(ethylsulfanyl)pyrimidin-4(1H)-one. Its EINECS registry number is 253-579-9. This chemical's molecular formula is C6H9N3OS and molecular weight is 171.22016. What's more, its IUPAC name is called 6-Amino-2-ethylsulfanyl-1H-pyrimidin-4-one.
Physical properties about 4(3H)-Pyrimidinone,6-amino-2-(ethylthio)- are: (1)ACD/LogP: 0.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.12; (4)ACD/LogD (pH 7.4): 0.11; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 27.78; (8)ACD/KOC (pH 7.4): 27.03; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 61.21 Å2; (13)Index of Refraction: 1.673; (14)Molar Refractivity: 44.14 cm3; (15)Molar Volume: 117.6 cm3; (16)Surface Tension: 58.6 dyne/cm; (17)Density: 1.45 g/cm3; (18)Flash Point: 133.5 °C; (19)Enthalpy of Vaporization: 53.7 kJ/mol; (20)Boiling Point: 297.2 °C at 760 mmHg; (21)Vapour Pressure: 0.00137 mmHg at 25 °C.
Uses of 4(3H)-Pyrimidinone,6-amino-2-(ethylthio)-: it is used to produce other chemicals. For example, it is used to produce 6-Amino-5-bromo-2-ethylsulfanyl-pyrimidin-4-ol. This reaction needs reagents Br2, NaHCO3 and solvents methanol, H2O. The yield is 95 %.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C/1/N=C(/SCC)NC(\N)=C\1
(2) InChI: InChI=1/C6H9N3OS/c1-2-11-6-8-4(7)3-5(10)9-6/h3H,2H2,1H3,(H3,7,8,9,10)
(3) InChIKey: OYIIQANZEPCOQV-UHFFFAOYAH
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 200mg/kg (200mg/kg) | National Technical Information Service. Vol. AD691-490, | |
mouse | LD50 | intravenous | 180mg/kg (180mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02772, |
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