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trimethyl-(1-trimethylsilyl-4H-quinolin-4-yl)silane structure
trimethyl-(1-trimethylsilyl-4H-quinolin-4-yl)silane structure

trimethyl-(1-trimethylsilyl-4H-quinolin-4-yl)silane

Iupac Name:6-(4-fluorophenoxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
CAS No.:875258-85-8
Molecular Weight:409.505
1. Names and Identifiers
1.1 Name
trimethyl-(1-trimethylsilyl-4H-quinolin-4-yl)silane
1.2 Synonyms

1,4-bis-trimethylsilanyl-1,4-dihydro-quinoline bis-trimethylsilyl-1,4 dihydro-1,4 quinoleine

1.3 CAS No.
875258-85-8
1.4 CID
23631116
1.5 Molecular Formula
C26H33BRN4O6S (isomer)
1.6 Inchi
InChI=1S/C24H28FN3O2/c1-16(2)27-12-4-5-18(14-27)15-28-17(3)26-23-11-10-21(13-22(23)24(28)29)30-20-8-6-19(25)7-9-20/h6-11,13,16,18H,4-5,12,14-15H2,1-3H3/t18-/m0/s1
1.7 InChkey
FRKXOBMDEXCHHD-SFHVURJKSA-N
1.8 Canonical Smiles
CC1=NC2=C(C=C(C=C2)OC3=CC=C(C=C3)F)C(=O)N1CC4CCCN(C4)C(C)C
1.9 Isomers Smiles
CC1=NC2=C(C=C(C=C2)OC3=CC=C(C=C3)F)C(=O)N1C[C@H]4CCCN(C4)C(C)C
2. 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

3. Computational chemical data
  • Molecular Weight:409.505g/mol
  • Molecular Formula:C26H33BRN4O6S
  • Compound Is Canonicalized:True
  • Exact Mass:409.217
  • Monoisotopic Mass:409.217
  • Complexity:632
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:45.1A^2
  • Heavy Atom Count:30
  • Defined Atom Stereocenter Count:1
  • 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: AAADceB7MQAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHwAAAAAADSzBmAwzxoMABACo AidydACCCAEkIgAJiAEebMgMJjqE/ZuGOajkxhGI6ce6yBCOAEABAAACAAAAgAIAAAQAAAAAAAAA AA==
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