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5-(3-Methoxyphenyl)oxazol-2-amine structure
5-(3-Methoxyphenyl)oxazol-2-amine structure

5-(3-Methoxyphenyl)oxazol-2-amine

Iupac Name:5-chloro-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]pyridin-2-amine
CAS No.:199596-05-9
Molecular Weight:308.76492
1. Names and Identifiers
1.1 Name
5-(3-Methoxyphenyl)oxazol-2-amine
1.2 Synonyms

5-(3-methoxyphenyl)-1,3-oxazol-2-amine 5-(3-methoxy-phenyl)-oxazol-2-ylamine AK502445 AX8271403 fch1123701 mfcd11846691 SC-31194 ZINC41204951

1.3 CAS No.
199596-05-9
1.4 CID
6519698
1.5 Molecular Formula
C12H18N2O (isomer)
1.6 Inchi
InChI=1S/C17H13ClN4/c18-14-9-10-16(20-12-14)21-22-17(13-6-2-1-3-7-13)15-8-4-5-11-19-15/h1-12H,(H,20,21)/b22-17+
1.7 InChkey
YHHFKWKMXWRVTJ-OQKWZONESA-N
1.8 Canonical Smiles
C1=CC=C(C=C1)C(=NNC2=NC=C(C=C2)Cl)C3=CC=CC=N3
1.9 Isomers Smiles
C1=CC=C(C=C1)/C(=N\NC2=NC=C(C=C2)Cl)/C3=CC=CC=N3
2. Safety and Handling
3.1 WGK Germany
3
3. 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

4. Computational chemical data
  • Molecular Weight:308.76492g/mol
  • Molecular Formula:C12H18N2O
  • Compound Is Canonicalized:True
  • XLogP3-AA:4.6
  • Exact Mass:308.0828741
  • Monoisotopic Mass:308.0828741
  • Complexity:368
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:50.2
  • Heavy Atom Count:22
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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