Product Name

  • Name

    6-(Methylthio)pyrimido[5,4-d]pyrimidin-4(1H)-one

  • EINECS
  • CAS No. 98550-19-7
  • Article Data4
  • CAS DataBase
  • Density 1.64 g/cm3
  • Solubility
  • Melting Point
  • Formula C7H6N4OS
  • Boiling Point 425.4 °C at 760 mmHg
  • Molecular Weight 194.21
  • Flash Point 211.1 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 98550-19-7 (6-(Methylthio)pyrimido[5,4-d]pyrimidin-4(1H)-one)
  • Hazard Symbols
  • Synonyms 6-(METHYLTHIO)PYRIMIDO[5,4-D]PYRIMIDIN-4(1H)-ONE;6-(METHYLTHIO)PYRIMIDO[5,4-D]PYRIMIDIN-4-OL;6-(Methylsulfanyl)-1H,4H-pyriMido[5,4-d][1,3]diazin-4-one;6-(Methylthio)pyriMido[5,4-d]pyriMidin-4(3H)-one;4-hydroxy-6-Methylthio-pyriMido[5,4-d]pyriMidine
  • PSA 96.83000
  • LogP 0.43500

6-(Methylthio)pyrimido[5,4-d]pyrimidin-4(1H)-one Specification

The 6-(Methylthio)pyrimido[5,4-d]pyrimidin-4(1H)-one, with its CAS registry number 98550-19-7, could be called as pyrimido[5,4-d]pyrimidin-4(1H)-one, 6-(methylthio)-. And it has the molecular formula of C7H6N4OS. When store it, you should keep it in the dry and well-ventilated place.

The characteristics of 6-(Methylthio)pyrimido[5,4-d]pyrimidin-4(1H)-one are as follows: (1)ACD/LogP: -0.44; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 83.75 Å2; (11)Index of Refraction: 1.799; (12)Molar Refractivity: 50.39 cm3; (13)Molar Volume: 117.9 cm3; (14)Polarizability: 19.97×10-24cm3; (15)Surface Tension: 70.3 dyne/cm; (16)Density: 1.64 g/cm3; (17)Flash Point: 211.1 °C; (18)Enthalpy of Vaporization: 68.01 kJ/mol; (19)Boiling Point: 425.4 °C at 760 mmHg; (20)Vapour Pressure: 1.91E-07 mmHg at 25°C.

What's more, the following datas could be converted into the molecular structure:
(1)SMILES:O=C1\N=C/Nc2cnc(nc12)SC
(2)InChI:InChI=1/C7H6N4OS/c1-13-7-8-2-4-5(11-7)6(12)10-3-9-4/h2-3H,1H3,(H,9,10,12) 
(3)InChIKey:AVUWNHRPNQVSOI-UHFFFAOYAQ
(4)Std. InChI:InChI=1S/C7H6N4OS/c1-13-7-8-2-4-5(11-7)6(12)10-3-9-4/h2-3H,1H3,(H,9,10,12)
(5)Std. InChIKey:AVUWNHRPNQVSOI-UHFFFAOYSA-N

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