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Home> Hot Product Listed Z   > ZINC16124543
1185302-47-9 structure

ZINC16124543

Iupac Name:[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methanamine;hydrochloride
CAS No.:1185302-47-9
Molecular Weight:270.713
Molecular Formula:C6H11NO2 (isomer)
Names and Identifiers
Synonyms

4-aminobutylpiperidine 4-piperidin-4-ylbutan-1-amine AKOS028114397 fch1123871 mfcd08235201 SBB052502 SCHEMBL3389547 zx-at008658

Inchi
InChI=1S/C12H14N2O3.ClH/c1-15-10-4-3-8(5-12(10)16-2)11-6-9(7-13)14-17-11;/h3-6H,7,13H2,1-2H3;1H
InChkey
LFXYNBWPFOMINX-UHFFFAOYSA-N
Canonical Smiles
COC1=C(C=C(C=C1)C2=CC(=NO2)CN)OC.Cl
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:270.713g/mol
  • Molecular Formula:C6H11NO2
  • Compound Is Canonicalized:True
  • Exact Mass:270.077
  • Monoisotopic Mass:270.077
  • Complexity:240
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:70.5A^2
  • Heavy Atom Count:18
  • 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:2
  • CACTVS Substructure Key Fingerprint: AAADccBzMAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgAUAAAADAzBngYyhpBQBACp A6RyQgCCCAAkIgAomKE27NoNZjqEtZuAMaJmwBkK6cf+7LzOIAABAAAAQABAAAIAAACAAAAAAAAA AA==
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