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Home> Hot Product Listed S   > smr000219808
17357-14-1 structure

smr000219808

Iupac Name:(5-bromo-1H-indol-3-yl) acetate
CAS No.:17357-14-1
Molecular Weight:254.083
Molecular Formula:C20H13BRF3NOS (isomer)
Names and Identifiers
Synonyms

[4-amino-6-(3,4-dimethylanilino)-5-nitro-pyrimidin-2-yl]-(3-morpholinopropyl)amine {6-amino-2-[(3-morpholin-4-ylpropyl)amino]-5-nitropyrimidin-4-yl}(3,4-dimethyl phenyl)amine 4-n-(3,4-dimethylphenyl)-2-n-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine AC1MVA9T AKOS002199298 bdbm68997 CHEMBL1526152 cid_3729703 F2678-0260 HMS2525P09 MCULE-8548509861 MLS000589129 MOLPORT-000-493-046 n'-(3,4-dimethyl-phenyl)-n-(3-morpholin-4-yl-propyl)-5-nitro-pyrimidine-2,4,6-triamine n~4~-(3,4-dimethylphenyl)-n~2~-[3-(morpholin-4-yl)propyl]-5-nitropyrimidine-2,4,6-triamine n4-(3,4-dimethylphenyl)-n2-(3-morpholin-4-ylpropyl)-5-nitro-pyrimidine-2,4,6-triamine n4-(3,4-dimethylphenyl)-n2-(3-morpholinopropyl)-5-nitropyrimidine-2,4,6-triamine n4-(3,4-dimethylphenyl)-n2-[3-(4-morpholinyl)propyl]-5-nitropyrimidine-2,4,6-triamine n4-(3,4-dimethylphenyl)-n2-[3-(morpholin-4-yl)propyl]-5-nitropyrimidine-2,4,6-triamine ST50138378 STK845476 STOCK4S-21574 ZINC20327091

Inchi
InChI=1S/C10H8BrNO2/c1-6(13)14-10-5-12-9-3-2-7(11)4-8(9)10/h2-5,12H,1H3
InChkey
KFTGECHXNQBTNZ-UHFFFAOYSA-N
Canonical Smiles
CC(=O)OC1=CNC2=C1C=C(C=C2)Br
Properties
Melting Point
130-132 °C(lit.)
Vapour
2.16E-06mmHg at 25°C
Refractive Index
1.661
Safety and Handling
Safety Statements
S22;S24/25
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 17357-14-1 EC: smr000219808 ·ECHA C&L Inventory for CAS: CAS: 17357-14-1 EC: smr000219808
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:254.083g/mol
  • Molecular Formula:C20H13BRF3NOS
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.7
  • Exact Mass:252.974
  • Monoisotopic Mass:252.974
  • Complexity:234
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:42.1A^2
  • Heavy Atom Count:14
  • 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: AAADccByMAAAEAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgBQAAABrAzBngQ+zvLJlACo AzT3TASCiCAxYiQI2aA/bLgOJuLEsZuHOijm0BnY6heQwKAOAAAgEAACAAAAAEAgAAQAAAAAAAAA AA==
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