Product Name

  • Name

    6-amino-2-(ethylthio)-1H-pyrimidin-4-one

  • EINECS 253-579-9
  • CAS No. 37660-22-3
  • Article Data10
  • CAS DataBase
  • Density 1.45 g/cm3
  • Solubility
  • Melting Point
  • Formula C6H9N3OS
  • Boiling Point 297.2 °C at 760 mmHg
  • Molecular Weight 171.223
  • Flash Point 133.5 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 37660-22-3 (6-amino-2-(ethylthio)-1H-pyrimidin-4-one)
  • Hazard Symbols
  • Synonyms 4(1H)-Pyrimidinone,6-amino-2-(ethylthio)- (7CI,8CI,9CI);4-Amino-2-(ethylthio)-6-hydroxypyrimidine;NSC 89699;
  • PSA 97.33000
  • LogP 1.45760

4(3H)-Pyrimidinone,6-amino-2-(ethylthio)- Specification

The 4(3H)-Pyrimidinone,6-amino-2-(ethylthio)-, with the CAS registry number 37660-22-3, is also known as 6-Amino-2-(ethylsulfanyl)pyrimidin-4(1H)-one. Its EINECS registry number is 253-579-9. This chemical's molecular formula is C6H9N3OS and molecular weight is 171.22016. What's more, its IUPAC name is called 6-Amino-2-ethylsulfanyl-1H-pyrimidin-4-one.

Physical properties about 4(3H)-Pyrimidinone,6-amino-2-(ethylthio)- are: (1)ACD/LogP: 0.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.12; (4)ACD/LogD (pH 7.4): 0.11; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 27.78; (8)ACD/KOC (pH 7.4): 27.03; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 61.21 Å2; (13)Index of Refraction: 1.673; (14)Molar Refractivity: 44.14 cm3; (15)Molar Volume: 117.6 cm3; (16)Surface Tension: 58.6 dyne/cm; (17)Density: 1.45 g/cm3; (18)Flash Point: 133.5 °C; (19)Enthalpy of Vaporization: 53.7 kJ/mol; (20)Boiling Point: 297.2 °C at 760 mmHg; (21)Vapour Pressure: 0.00137 mmHg at 25 °C.

Uses of 4(3H)-Pyrimidinone,6-amino-2-(ethylthio)-: it is used to produce other chemicals. For example, it is used to produce 6-Amino-5-bromo-2-ethylsulfanyl-pyrimidin-4-ol. This reaction needs reagents Br2, NaHCO3 and solvents methanol, H2O. The yield is 95 %.

4(3H)-Pyrimidinone,6-amino-2-(ethylthio)- is used to produce 6-Amino-5-bromo-2-ethylsulfanyl-pyrimidin-4-ol.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C/1/N=C(/SCC)NC(\N)=C\1
(2) InChI: InChI=1/C6H9N3OS/c1-2-11-6-8-4(7)3-5(10)9-6/h3H,2H2,1H3,(H3,7,8,9,10)
(3) InChIKey: OYIIQANZEPCOQV-UHFFFAOYAH

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 200mg/kg (200mg/kg)   National Technical Information Service. Vol. AD691-490,
mouse LD50 intravenous 180mg/kg (180mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02772,

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