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T6893799 structure
T6893799 structure

T6893799

Iupac Name:2-[4-[(E)-2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-5-methyl-1,3-benzoxazole
CAS No.: 5242-49-9
Molecular Weight:428.491
Modify Date.: 2022-04-06 10:24
1. Names and Identifiers
1.1 Name
T6893799
1.2 Synonyms

MCULE-6919245424 MOLPORT-009-341-890 n-[1-(2,6-difluorophenyl)propan-2-yl]-4-methyl-1,3,8-triazatricyclo[7.5.0.0^{2,7}]tetradeca-2,4,6,8-tetraene-6-carboxamide Z730542608

1.3 CAS No.
5242-49-9
1.4 CID
5761588
1.5 Molecular Formula
C17H17N3O2S (isomer)
1.6 Inchi
InChI=1S/C29H20N2O2/c1-19-6-17-27-25(18-19)31-29(33-27)23-15-11-21(12-16-23)8-7-20-9-13-22(14-10-20)28-30-24-4-2-3-5-26(24)32-28/h2-18H,1H3/b8-7+
1.7 InChkey
SOTPOQQKAUOHRO-BQYQJAHWSA-N
1.8 Canonical Smiles
CC1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)C=CC4=CC=C(C=C4)C5=NC6=CC=CC=C6O5
1.9 Isomers Smiles
CC1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)/C=C/C4=CC=C(C=C4)C5=NC6=CC=CC=C6O5
2. Properties
3.1 Melting point
269℃~271℃
3.1 Refractive index
1.719
3.1 Precise Quality
428.15200
3.1 PSA
52.06000
3.1 logP
7.78180
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

4. Computational chemical data
  • Molecular Weight: 428.491g/mol
  • Molecular Formula: C17H17N3O2S
  • Compound Is Canonicalized: True
  • XLogP3-AA: 7.6
  • Exact Mass: 428.152477885
  • Monoisotopic Mass: 428.152477885
  • Complexity: 667
  • Rotatable Bond Count: 4
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 52.1
  • Heavy Atom Count: 33
  • 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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