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478258-67-2

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Basic Information
CAS No.: 478258-67-2
Name: 6-CHLORO-N-METHYL-2-(METHYLSULFANYL)-4-PYRIMIDINAMINE
Article Data: 4
Molecular Structure:
Molecular Structure of 478258-67-2 (6-CHLORO-N-METHYL-2-(METHYLSULFANYL)-4-PYRIMIDINAMINE)
Formula: C6H8ClN3S
Molecular Weight: 189.67
Synonyms: N-[6-Chloro-2-(methylsulfanyl)-4-pyrimidinyl]-N-methylamine;
Density: 1.34 g/cm3
Boiling Point: 334.8 °C at 760 mmHg
Flash Point: 156.3 °C
PSA: 66.34000
LogP: 1.31550
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Specification

The CAS registry number of 6-Chloro-N-methyl-2-(methylthio)pyrimidin-4-amine is 478258-67-2. This chemical is also named as N-[6-Chloro-2-(methylsulfanyl)-4-pyrimidinyl]-N-methylamine. In addition, its molecular formula is C6H8ClN3S and molecular weight is 189.67. Its systematic name is called 6-chloro-N-methyl-2-(methylsulfanyl)pyrimidin-4-amine.

Physical properties about 6-Chloro-N-methyl-2-(methylthio)pyrimidin-4-amine are: (1)ACD/LogP: 3.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.22; (4)ACD/LogD (pH 7.4): 3.22; (5)ACD/BCF (pH 5.5): 165.58; (6)ACD/BCF (pH 7.4): 165.58; (7)ACD/KOC (pH 5.5): 1348.84; (8)ACD/KOC (pH 7.4): 1348.91; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.596; (13)Molar Refractivity: 48.09 cm3; (14)Molar Volume: 141.1 cm3; (15)Surface Tension: 58.6 dyne/cm; (16)Density: 1.34 g/cm3; (17)Flash Point: 156.3 °C; (18)Enthalpy of Vaporization: 57.78 kJ/mol; (19)Boiling Point: 334.8 °C at 760 mmHg; (20)Vapour Pressure: 0.000125 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1nc(SC)nc(NC)c1
(2)InChI: InChI=1/C6H8ClN3S/c1-8-5-3-4(7)9-6(10-5)11-2/h3H,1-2H3,(H,8,9,10)
(3)InChIKey: NHJWXOKUEKCRKF-UHFFFAOYAJ