CAS No.81560-03-4,5-bromo-2-methylsulfanyl-3H-pyrimidin-4-one Suppliers

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Basic Information

Molecular Structure:
CAS No.:	81560-03-4
Name:	5-bromo-2-methylsulfanyl-3H-pyrimidin-4-one
Article Data:	9

Formula:	C₅H₅BrN₂OS
Molecular Weight:	221.077
Synonyms:	4(1H)-Pyrimidinone,5-bromo-2-(methylthio)- (9CI);4-Pyrimidinol, 5-bromo-2-(methylthio)- (6CI);5-Bromo-2-(methylthio)pyrimidin-4(3H)-one;NSC 46962;
Density:	1.88 g/cm³
Melting Point:	239 °C (decomp)(Solv: ethanol (64-17-5))
Boiling Point:	280.4 °C at 760 mmHg
Flash Point:	123.4 °C
PSA:	71.31000
LogP:	1.66660

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Specification

The 4(3H)-Pyrimidinone,5-bromo-2-(methylthio)-, with the CAS registry number 81560-03-4, is also known as 5-Bromo-2-(methylsulfanyl)pyrimidin-4(3H)-one. This chemical's molecular formula is C₅H₅BrN₂OS and molecular weight is 221.075. What's more, its IUPAC name is called 5-Bromo-2-methylsulfanyl-1H-pyrimidin-6-one.

Physical properties about 4(3H)-Pyrimidinone,5-bromo-2-(methylthio)- are: (1) ACD/LogP: 0.62; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 0.5; (4) Vapour Pressure: 0.0038 mmHg at 25 °C; (5) ACD/BCF (pH 5.5): 1.33; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 39.69; (8) ACD/KOC (pH 7.4): 2.54; (9) #H bond acceptors: 3; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 1; (12) Polar Surface Area: 57.97 Å²; (13)Index of Refraction: 1.697; (14) Molar Refractivity: 45.17 cm³; (15) Molar Volume: 117.2 cm³; (16) Surface Tension: 57.7 dyne/cm; (17) Density: 1.88 g/cm³; (18) Flash Point: 123.4 °C; (19) Enthalpy of Vaporization: 51.91 kJ/mol; (20) Boiling Point: 280.4 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1C(/Br)=C\N=C(\SC)N1
(2) InChI: InChI=1/C5H5BrN2OS/c1-10-5-7-2-3(6)4(9)8-5/h2H,1H3,(H,7,8,9)
(3) InChIKey: BKWWYXOEVKZFDA-UHFFFAOYAD