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MCULE-3467764485 structure
MCULE-3467764485 structure

MCULE-3467764485

Iupac Name:sodium;2-oxo-3,7-dihydropurin-6-olate
CAS No.:1196-43-6
Molecular Weight:174.095
1. Names and Identifiers
1.1 Name
MCULE-3467764485
1.2 Synonyms

2-[3-(trifluoromethyl)-1h-pyrazol-4-yl]ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate MOLPORT-019-669-486 Z851960536 ZINC64684652

1.3 CAS No.
1196-43-6
1.4 CID
16220115
1.5 Molecular Formula
C17H26N4O (isomer)
1.6 Inchi
InChI=1S/C5H4N4O2.Na/c10-4-2-3(7-1-6-2)8-5(11)9-4;/h1H,(H3,6,7,8,9,10,11);
1.7 InChkey
JFYSPQOGGYXMRQ-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=NC2=C(N1)C(=O)NC(=O)N2.[Na]
1.9 Isomers Smiles
C1=NC2=C(N1)C(=O)NC(=O)N2.[Na]
2. Properties
3.1 Precise Quality
174.01500
3.1 PSA
97.49000
3.1 logP
-0.21000
3. Safety and Handling
4.1 Risk Statements
20/21/22-68/20/21/22
4.1 Safety Statements
36/37
4.1 WGK Germany
3
4. 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

5. Computational chemical data
  • Molecular Weight:174.095g/mol
  • Molecular Formula:C17H26N4O
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:175.02319467
  • Monoisotopic Mass:175.02319467
  • Complexity:217
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:86.9
  • Heavy Atom Count:12
  • 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:2
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