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5-nitro-2-(propylthio)pyriMdine-4,6-diol structure

5-nitro-2-(propylthio)pyriMdine-4,6-diol
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1. Names and Identifiers
1.1 Name
5-nitro-2-(propylthio)pyriMdine-4,6-diol
1.2 Synonyms
4(1H)-Pyrimidinone, 6-hydroxy-5-nitro-2-(propylthio)-; 4(3H)-PyriMidinone, 6-hydroxy-5-nitro-2-(propylthio)-; 4-hydroxy-5-nitro-2-propylsulfanyl-1H-pyrimidin-6-one; 5-nitro-2-(propylthio)pyriMdi; 5-Nitro-2-(propylthio)pyriMidine-4,6-diol; 6-Hydroxy-5-nitro-2-(propylthio)-4(3H)-pyrimidinone; S-Propyl-5-nitro-2-thiobarbituric Acid;
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1.3 CAS No.
145783-13-7
1.4 CID
21696790
1.5 Molecular Formula
C7H9N3O4S
1.6 Inchi
InChI=1S/C7H9N3O4S/c1-2-3-15-7-8-5(11)4(10(13)14)6(12)9-7/h2-3H2,1H3,(H2,8,9,11,12)
1.7 InChkey
PHMVMACIFWKESN-UHFFFAOYSA-N
1.8 Canonical Smiles
CCCSC1=NC(=C(C(=O)N1)[N+](=O)[O-])O
1.9 Isomers Smiles
CCCSC1=NC(=C(C(=O)N1)[N+](=O)[O-])O
2. Properties
2.1 Solubility
微溶 (1.6 g/L) (25 oC),
2.2 pKa
-1.21±0.10(Predicted)
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available
Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

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4. Synthesis Route
145783-13-7Total: 1 Synthesis Route
 
187666-88-2
187666-88-2 1 Suppliers
 
145783-13-7
145783-13-7 5 Suppliers
5. Precursor and Product
precursor:
187666-88-2
187666-88-2
product:
145783-14-8
145783-14-8
6. Computed Properties
  • Molecular Weight：231.22906g/mol
  • Molecular Formula：C7H9N3O4S
  • Compound Is Canonicalized：True
  • Exact Mass：1.6
  • XLogP3-AA：231.03137695
  • Monoisotopic Mass：231.03137695
  • Complexity：358
  • Rotatable Bond Count：3
  • Hydrogen Bond Donor Count：2
  • Hydrogen Bond Acceptor Count：6
  • Topological Polar Surface Area：133
  • Heavy Atom Count：：15
  • Defined Atom Stereocenter Count：0
  • Undefined Atom Stereocenter Count：0
  • Defined Bond Stereocenter Count：0
  • Undefined Bond Stereocenter Count：0
  • Isotope Atom Count：0
  • Covalently-Bonded Unit Count：1
  • CACTVS Substructure Key Fingerprint：AAADccBjOABAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgQUCAAACAiFwACDAALQQgipAAVQdwCAEAFAIBAhAACAAEAAQAAgCAAQAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Toltal 5 Suppliers View more
5-nitro-2-(propylthio)pyrimidine-4,6-diol
Wuhan Circle Star Chem-medical Technology Co.,Ltd
 1YR   China
Tel: Update Time:2024/11/15
inquire
5-Nitro-2-(propylthio)pyrimidine-4,6-diol
Atomax Chemicals Co.,Ltd
  China
Tel: Update Time:2019/07/29
inquire
5-nitro-2-(propylthio)pyrimdine-4,6-diol
Afine Chemicals Limited
China
Tel: Update Time:2019/11/25
inquire
4-hydroxy-5-nitro-2-propylsulfanyl-1H-pyrimidin-6-one
Jiangsu Vcare PharmaTech Co., Ltd
China
Tel: Update Time:2019/04/01
inquire
5-Nitro-2-(propylthio)pyrimidine-4,6-diol
Pharmaffiliates Analytics and Synthetics P. Ltd
India
Tel: Update Time:2022/01/01
inquire
8. Related Questions
How to Prepare 5-nitro-2-(propylthio)pyriMdine-4,6-diol?Background and Overview[1] 5-nitro-2-(propylthio)pyriMdine-4,6-diol, also known as 4,6-dihydroxy-5-nitro-2-(propylthio)pyrimidine, is an intermediate in the synthesis of Ticagrelor. Ticagrelor is the ..
9. Realated Product Infomation
 
1. Names and Identifiers
2. Properties
3. Msds
4. Synthesis Route
5. Precursor and Product
6. Computational chemical data
7. Toltal 5 Suppliers
8. Related Questions
9. Realated Product Infomation
 
 
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