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STOCK5S-99682 structure
STOCK5S-99682 structure

STOCK5S-99682

Iupac Name:(213C,1,3-15N2)1H-pyrimidine-2,4-dione
CAS No.: 181517-11-3
Molecular Weight:115.11
Modify Date.: 2021-08-10 19:42
1. Names and Identifiers
1.1 Name
STOCK5S-99682
1.2 Synonyms

AC1MGLYI AKOS000837134 MOLPORT-000-821-620 n-(2,4-dichlorophenyl)-2-(5-phenyl-2h-tetrazol-2-yl)acetamide n-(2,4-dichlorophenyl)-2-(5-phenyltetrazol-2-yl)acetamide STK869122 ZINC4549367

1.3 CAS No.
181517-11-3
1.4 CID
16217569
1.5 Molecular Formula
C27H20N4O3S (isomer)
1.6 Inchi
InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)/i4+1,5+1,6+1
1.7 InChkey
ISAKRJDGNUQOIC-VMGGCIAMSA-N
1.8 Canonical Smiles
C1=CNC(=O)NC1=O
1.9 Isomers Smiles
C1=C[15NH][13C](=O)[15NH]C1=O
2. Properties
3.1 Melting point
>300 °C(lit.)
3. Safety and Handling
4.1 Safety Statements
22-24/25
4.1 WGK Germany
3
4. Computational chemical data
  • Molecular Weight: 115.11g/mol
  • Molecular Formula: C27H20N4O3S
  • Compound Is Canonicalized: True
  • XLogP3-AA:
  • Exact Mass: 115.02470200
  • Monoisotopic Mass: 115.02470200
  • Complexity: 161
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 58.2
  • Heavy Atom Count: 8
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 3
  • Covalently-Bonded Unit Count: 1
5. Recommended Suppliers
Global3SuppliersView all >>
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[2-13C,15N2]-Uracil
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URACIL-2-13C,15N2
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2,4(1H,3H)-Pyrimidinedione-2-13C-1,3-15N2(9CI)
  • Purity:99%Packing: 200kg/bag FOB
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  • Time: 2010/12/18
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