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Home> Encyclopedia > Hot Product Listed 6   > 6H-Thiazolo[4,5-h][1,4]benzothiazine
5345-47-1 structure

6H-Thiazolo[4,5-h][1,4]benzothiazine

Iupac Name:2-aminopyridine-3-carboxylic acid
CAS No.:5345-47-1
Molecular Weight:138.126
Molecular Formula:C17H18N2 (isomer)
Names and Identifiers
Synonyms

3,13-dithia-5,10-diazatricyclo[7.4.0.0(2),?]trideca-1(9),2(6),4,7,11-pentaene 3,13-dithia-5,10-diazatricyclo[7.4.0.0(2),?]trideca-1,4,6,8,11-pentaene 6h-[1,3]thiazolo[4,5-h][1,4]benzothiazine 6h-thiazolo[4',5':5,6]benzo[1,2-b][1,4]thiazine 6h-thiazolo[4,5-h][1,4]benzothiazine (8ci) 6H-Thiazolo[4,5-h][1,4]benzothiazine(8CI) AK436265 AKOS027397148 CTK0H1821 DTXSID20663373 KB-248816 PL044818 ZINC100300406

Inchi
InChI=1S/C6H6N2O2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H2,7,8)(H,9,10)
InChkey
KPIVDNYJNOPGBE-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=C(N=C1)N)C(=O)O
Properties
Melting Point
295-297℃
Refractive Index
1.649
HS Code
29333999
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S26;S37/39
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:138.126g/mol
  • Molecular Formula:C17H18N2
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.5
  • Exact Mass:138.043
  • Monoisotopic Mass:138.043
  • Complexity:138
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:76.2A^2
  • Heavy Atom Count:10
  • 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:1
  • CACTVS Substructure Key Fingerprint: AAADcYBjMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAQCAAADADBmgQ9uJJIEgCo AjL3bACCgCk1AiAI2CE4bNiIJvrAlZGEcYhmwAPI2eaYEQIMAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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