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Home> Hot Product Listed M   > MOLPORT-006-334-018
115156-25-7 structure

MOLPORT-006-334-018

Iupac Name:ethyl 2-amino-6-nitrobenzoate
CAS No.:115156-25-7
Molecular Weight:210.189
Molecular Formula:C16H9BRF3NO (isomer)
Names and Identifiers
Synonyms

2-methyl-9-phenyl-7-(4h-1,2,4-triazol-4-yl)pyrido[4,3-d][1,2,4]triazolo[1,5-a]pyrimidin-8(7h)-one 5-methyl-8-phenyl-11-(1,2,4-triazol-4-yl)-2,4,6,7,11-pentaazatricyclo[7.4.0.0(3),?]trideca-1,3,5,8,12-pentaen-10-one AKOS003173786 BG00675426 MCULE-9908695476 STK978475 STOCK7S-05549 ZINC38828684

Inchi
InChI=1S/C9H10N2O4/c1-2-15-9(12)8-6(10)4-3-5-7(8)11(13)14/h3-5H,2,10H2,1H3
InChkey
JJADRTXUDSBDON-UHFFFAOYSA-N
Canonical Smiles
CCOC(=O)C1=C(C=CC=C1[N+](=O)[O-])N
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:210.189g/mol
  • Molecular Formula:C16H9BRF3NO
  • Compound Is Canonicalized:True
  • Exact Mass:210.064
  • Monoisotopic Mass:210.064
  • Complexity:251
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:98.1A^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: AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAUAAAADAihmAIyyIBQRACJ AiTSSwCCAAAkAgAoiAEAbMoIJjqA9dmCMYBm0AEI6UeYyCCOAAAAAAQCAAAAAAAACAQAAAAAAAAA AA==
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