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Home> Hot Product Listed S   > smr000334199
1002128-86-0 structure

smr000334199

Iupac Name:(2-piperidin-1-ylpyrimidin-5-yl)boronic acid
CAS No.:1002128-86-0
Molecular Weight:207.04
Molecular Formula:C20H16N2S (isomer)
Names and Identifiers
Synonyms

3-(4-acetylphenoxy)-5-(trifluoromethyl)-2-pyridinecarboxamide 3-(4-acetylphenoxy)-5-(trifluoromethyl)pyridine-2-carboxamide 5L-025 AC1LRY96 AKOS005093810 CHEMBL1538688 HMS2653I14 MCULE-5152704166 MLS000720850 MOLPORT-002-871-742 ZINC1392185

Inchi
InChI=1S/C9H14BN3O2/c14-10(15)8-6-11-9(12-7-8)13-4-2-1-3-5-13/h6-7,14-15H,1-5H2
InChkey
JFPMJXGMHDIKLK-UHFFFAOYSA-N
Canonical Smiles
B(C1=CN=C(N=C1)N2CCCCC2)(O)O
Safety and Handling
Risk Statements
22
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:207.04g/mol
  • Molecular Formula:C20H16N2S
  • Compound Is Canonicalized:True
  • Exact Mass:207.118
  • Monoisotopic Mass:207.118
  • Complexity:192
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:69.5A^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: AAADccJzMAAAAAAAAAAAAAAAAAAAAAAAAAAsWAAAAAAAAAABgAAoHAAACAAACADBEgQtkJcIEACg ABBnZACAgCkRAKABUCAoRBCACIJAyUAEBAgIAALAACAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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Recommended Suppliers
  • Tel:86-571-88938639
  • Fax:86-571-88938652
  • Tel:86-755-33239182
  • Fax:86-755-33233381
  • Tel:86-312-18103315327
  • Fax:86-312-18103315327
  • Tel:0086-531-58773055
  • Fax:0086-531-58773066
  • Tel:86-311-66600578
  • Fax:86-311-66600576
 
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