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Home> Hot Product Listed T   > T6779936
61586-86-5 structure

T6779936

CAS No.:61586-86-5
Molecular Weight:270.28172
Molecular Formula:C17H18N4O4S (isomer)
Names and Identifiers
Synonyms

2-chloro-4,5-difluoro-n-(4-oxo-3,4-dihydroquinazolin-6-yl)benzamide MCULE-3398012944 MOLPORT-009-111-867 Z927310560 ZINC58198419

Inchi
InChI=1/C32H18N8O12S4.Zn/c41-53(42,43)21-19-20(22(54(44,45)46)24(56(50,51)52)23(21)55(47,48)49)32-39-30-18-12-6-4-10-16(18)28(37-30)35-26-14-8-2-1-7-13(14)25(33-26)34-27-15-9-3-5-11-17(15)29(36-27)38-31(19)40-32;/h1-12H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H2,33,34,35,36,37,38,39,40);/q;+2
Canonical Smiles
CCCC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O
Isomers Smiles
CCCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
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:270.28172g/mol
  • Molecular Formula:C17H18N4O4S
  • XLogP3-AA:_0.2
  • Exact Mass:270.121572
  • Monoisotopic Mass:270.121572
  • Complexity:409
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:99.1
  • Heavy Atom Count:19
  • Defined Atom Stereocenter Count:3
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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