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3-Benzothiepin-2-carboxylic acid,1,2,4,5-tetrahydro-9-(1-methylethyl)-5-oxo-, methyl ester structure
3-Benzothiepin-2-carboxylic acid,1,2,4,5-tetrahydro-9-(1-methylethyl)-5-oxo-, methyl ester structure

3-Benzothiepin-2-carboxylic acid,1,2,4,5-tetrahydro-9-(1-methylethyl)-5-oxo-, methyl ester

Iupac Name:1,6-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione
CAS No.:878419-78-4
Molecular Weight:337.262
1. Names and Identifiers
1.1 Name
3-Benzothiepin-2-carboxylic acid,1,2,4,5-tetrahydro-9-(1-methylethyl)-5-oxo-, methyl ester
1.2 CAS No.
878419-78-4
1.3 CID
3164070
1.4 Molecular Formula
C24H27CLN2O5 (isomer)
1.5 Inchi
InChI=1S/C14H10F3N5O2/c1-21-12(23)9-11(19-13(21)24)22(2)20-10(18-9)7-3-5-8(6-4-7)14(15,16)17/h3-6H,1-2H3
1.6 InChkey
XRVMPTWWKLKLPB-UHFFFAOYSA-N
1.7 Canonical Smiles
CN1C2=NC(=O)N(C(=O)C2=NC(=N1)C3=CC=C(C=C3)C(F)(F)F)C
1.8 Isomers Smiles
CN1C2=NC(=O)N(C(=O)C2=NC(=N1)C3=CC=C(C=C3)C(F)(F)F)C
2. 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

3. Computational chemical data
  • Molecular Weight:337.262g/mol
  • Molecular Formula:C24H27CLN2O5
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.9
  • Exact Mass:337.07865906
  • Monoisotopic Mass:337.07865906
  • Complexity:674
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:77.7
  • Heavy Atom Count:24
  • 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
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