Product Name

  • Name

    4-(Isoxazol-4-yl)-2-(methylthio)pyrimidine

  • EINECS
  • CAS No. 956721-96-3
  • Article Data2
  • CAS DataBase
  • Density 1.366 g/cm3
  • Solubility
  • Melting Point
  • Formula C8H7N3OS
  • Boiling Point 399.105 °C at 760 mmHg
  • Molecular Weight 193.229
  • Flash Point 195.172 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 956721-96-3 (4-(Isoxazol-4-yl)-2-(methylthio)pyrimidine)
  • Hazard Symbols
  • Synonyms 4-(2-(Methylthio)pyrimidin-4-yl)isoxazole;4-(isoxazol-4-yl)-2-(methylthio)pyrimidine;
  • PSA 77.11000
  • LogP 1.85350

4-(Isoxazol-4-yl)-2-(methylthio)pyrimidine Specification

The 4-(Isoxazol-4-yl)-2-(methylthio)pyrimidine, with its CAS registry number 956721-96-3, has the systematic name of 4-(2-methylsulfanylpyrimidin-4-yl)isoxazole. And it has the molecular formula of C8H7N3OS and the molecular weight of 193.229.

The characteristics of 4-(Isoxazol-4-yl)-2-(methylthio)pyrimidine are as follows: (1)ACD/LogP: 0.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.975; (4)ACD/LogD (pH 7.4): 0.975; (5)ACD/BCF (pH 5.5): 3.244; (6)ACD/BCF (pH 7.4): 3.244; (7)ACD/KOC (pH 5.5): 80.811; (8)ACD/KOC (pH 7.4): 80.811; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 77.11 Å2; (13)Index of Refraction: 1.625; (14)Molar Refractivity: 49.976 cm3; (15)Molar Volume: 141.417 cm3; (16)Polarizability: 19.812×10-24cm3; (17)Surface Tension: 70.647 dyne/cm; (18)Density: 1.366 g/cm3; (19)Flash Point: 195.172 °C; (20)Enthalpy of Vaporization: 62.445 kJ/mol; (21)Boiling Point: 399.105 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

What's more, the following datas could be converted into the molecular structure:
(1)SMILES:CSc1nccc(n1)c2cnoc2
(2)InChI:InChI=1/C8H7N3OS/c1-13-8-9-3-2-7(11-8)6-4-10-12-5-6/h2-5H,1H3
(3)InChIKey:VXQCJTIAOFAILS-UHFFFAOYAX
(4)Std. InChI:InChI=1S/C8H7N3OS/c1-13-8-9-3-2-7(11-8)6-4-10-12-5-6/h2-5H,1H3
(5)Std. InChIKey:VXQCJTIAOFAILS-UHFFFAOYSA-N

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