Name: 6-(Methylthio)-1H-pyrazolo[3,4]pyrimidine
SKU: 55084-74-7

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Basic Information

Molecular Structure:
CAS No.:	55084-74-7
Name:	6-(Methylthio)-1H-pyrazolo[3,4]pyrimidine

Formula:	C₆H₆N₄S
Molecular Weight:	166.206
Synonyms:	6-Methylthiopyrazolo[5,4-d]pyrimidine;
Density:	1.47 g/cm³
Melting Point:	210-212 °C(Solv: ethanol, 80% (64-17-5))
Boiling Point:	307.6 °C at 760 mmHg
Flash Point:	139.8 °C
Hazard Symbols:	Xn
Risk Codes:	22
PSA:	79.76000
LogP:	1.07480

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Specification

The 1H-Pyrazolo[3,4-d]pyrimidine, 6-(methylthio)-, with the CAS registry number 55084-74-7, is also known as 6-Methylthiopyrazolo[5,4-d]pyrimidine. This chemical's molecular formula is C₆H₆N₄S and molecular weight is 166.2036. What's more, its systematic name which is called 6-(Methylsulfanyl)-2H-pyrazolo[3,4-d]pyrimidine.

Physical properties about 1H-Pyrazolo[3,4-d]pyrimidine, 6-(methylthio)- are: (1)ACD/LogP: 0.42; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.42; (4)ACD/LogD (pH 7.4): 0.33; (5)ACD/BCF (pH 5.5): 1.22; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 40.15; (8)ACD/KOC (pH 7.4): 32.71; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 79.76 Å²; (13)Index of Refraction: 1.713; (14)Molar Refractivity: 44.26 cm³; (15)Molar Volume: 112.8 cm³; (16)Polarizability: 17.54× 10^-24cm³; (17)Surface Tension: 91.4 dyne/cm; (18)Density: 1.47 g/cm³; (19)Flash Point: 139.8 °C; (20)Enthalpy of Vaporization: 54.82 kJ/mol; (21)Boiling Point: 307.6 °C at 760 mmHg; (22)Vapour Pressure: 0.000717 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: CSc1ncc2cnnc2n1
(2) InChI: InChI=1/C6H6N4S/c1-11-6-7-2-4-3-8-10-5(4)9-6/h2-3H,1H3,(H,7,8,9,10)
(3) InChIKey: USZSUCXARYTYDC-UHFFFAOYAE