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Home> Hot Product Listed A   > Acetamide, 2-amino-N-[2-(1H-indol-1-yl)-2-oxoethyl]-N-phenyl-
503612-47-3 structure

Acetamide, 2-amino-N-[2-(1H-indol-1-yl)-2-oxoethyl]-N-phenyl-

Iupac Name:1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide
CAS No.:503612-47-3
Molecular Weight:459.506
Molecular Formula:C12H5BR3O (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32)
InChkey
QNZCBYKSOIHPEH-UHFFFAOYSA-N
Canonical Smiles
COC1=CC=C(C=C1)N2C3=C(CCN(C3=O)C4=CC=C(C=C4)N5CCCCC5=O)C(=N2)C(=O)N
Properties
Refractive Index
1.705
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Specific target organ toxicity \u2013 repeated exposure, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H372 Causes damage to organs through prolonged or repeated exposure

Precautionary statement(s)
Prevention

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P314 Get medical advice/attention if you feel unwell.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:459.506g/mol
  • Molecular Formula:C12H5BR3O
  • Compound Is Canonicalized:True
  • Exact Mass:459.191
  • Monoisotopic Mass:459.191
  • Complexity:777
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:111A^2
  • Heavy Atom Count:34
  • 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: AAADceB7uAAAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFgB0AAAHgAYAAAADAzBngYyxpNIBACq AyVyVACSDCAnIgAYmCGubNgMZnLE9fuUtShkzhHI6Qe8QwAKAECAAAAAAAAAgQAAAAAAAAAAAAAA AA==
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