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Home> Encyclopedia > Hot Product Listed 5   > 5,7-Diazaspiro[2.5]octane-4,6,8-trione
29984-33-6 structure

5,7-Diazaspiro[2.5]octane-4,6,8-trione

CAS No.:29984-33-6
Molecular Weight:347.221221
Molecular Formula:C25H35N3 (isomer)
Names and Identifiers
Synonyms

5,5-Ethylenebarbituricacid 5,7-diazaspiro(2.5)octane-4,6,8-trione AC1L6ENA AC1Q6G5M AKOS026731058 CHEMBL3781769 CTK2F4573 DTXSID20219692 HE263269 nsc 56148 nsc56148 nsc-56148 SCHEMBL4875346 spiro[pyrimidine-5,1'-cyclopropane]-2,4,6(1h,3h,5h)-trione Spirocyclopropane-1',5-barbituric acid ZINC1686747

Inchi
InChI=1/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7+,10-/m1/s1
Canonical Smiles
C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O
Properties
Density
1.49
Melting Point
213℃
Vapour
6.7E-27mmHg at 25°C
Flash Point
°C
Safety and Handling
Risk Statements
R20/22
Safety Statements
S24/25;S37/39
HazardClass
6.1(a)
PackingGroup
II
Transport
2811
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

Computational chemical data
  • Molecular Weight:347.221221g/mol
  • Molecular Formula:C25H35N3
  • XLogP3-AA:_3.5
  • Exact Mass:347.063084
  • Monoisotopic Mass:347.063084
  • Complexity:481
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:186
  • Heavy Atom Count:23
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:4
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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