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Home> Encyclopedia > Hot Product Listed 5   > 5H-Cyclohepta[def]phenanthrene
124738-76-7 structure

5H-Cyclohepta[def]phenanthrene

Iupac Name:methyl 2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxylate
CAS No.:124738-76-7
Molecular Weight:208.177
Molecular Formula:C17H20N2O2S (isomer)
Names and Identifiers
Synonyms

4h-cyclohepta(def)phenanthrene 4h-cyclohepta[def]phenanthrene 4H-Cyclohepta[def]phenanthrene(8CI,9CI) AC1L1HW7 DTXSID90173237

Inchi
InChI=1S/C8H8N4O3/c1-15-7(14)3-2-10-5-4(3)6(13)12-8(9)11-5/h2H,1H3,(H4,9,10,11,12,13)
InChkey
FHMUCIMKGKBUKF-UHFFFAOYSA-N
Canonical Smiles
COC(=O)C1=CNC2=C1C(=O)N=C(N2)N
Properties
Density
1.27
Boiling Point
770°Cat760mmHg
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:208.177g/mol
  • Molecular Formula:C17H20N2O2S
  • Compound Is Canonicalized:True
  • Exact Mass:208.06
  • Monoisotopic Mass:208.06
  • Complexity:341
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:110A^2
  • 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: AAADccBzsAAAAAAAAAAAAAAAAAAAAWAAAAAgAAAAAAAAAEABgAAAHgAQAAAADADBmgYvuJLJlACo AhP3fACCgCm1ACAB2aEoTNiIJlhA7IkEEYhOQAPAYeAnAAAIgAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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