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Home> Encyclopedia > Hot Product Listed 5   > 5,7-Diazaspiro[2.5]octane-4,6,8-trione
27914-60-9 structure

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

Iupac Name:4-prop-2-enoxybenzoic acid
CAS No.:27914-60-9
Molecular Weight:178.187
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=1S/C10H10O3/c1-2-7-13-9-5-3-8(4-6-9)10(11)12/h2-6H,1,7H2,(H,11,12)
InChkey
DYDWKSVZHZNBLO-UHFFFAOYSA-N
Canonical Smiles
C=CCOC1=CC=C(C=C1)C(=O)O
Properties
Density
1.49
Melting Point
163-166°C
Flash Point
°C
HS Code
2918990090
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:178.187g/mol
  • Molecular Formula:C25H35N3
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.6
  • Exact Mass:178.063
  • Monoisotopic Mass:178.063
  • Complexity:181
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:46.5A^2
  • Heavy Atom Count:13
  • 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: AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIwDoAABgCI AiDSCAACCAAkIAAIiAEGCMgMJjKENRqCeSCkwBEIuYeI7CzOIAAAAAAAAABAAAAAAAAAAAAAAAAA AA==
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