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Home> Encyclopedia >   /  Respiratory System Agents  /  Pharmaceutical  /  Pharmaceutical Intermediates  /  Antibiotic and antimicrobial agents  /  Organic Intermediate
7-CHLORO-2,3-DIHYDRO-[1,4]DIOXINO[2,3-G]QUINOLINE-8-CARBALDEHYDE structure
7-CHLORO-2,3-DIHYDRO-[1,4]DIOXINO[2,3-G]QUINOLINE-8-CARBALDEHYDE structure

7-CHLORO-2,3-DIHYDRO-[1,4]DIOXINO[2,3-G]QUINOLINE-8-CARBALDEHYDE

Iupac Name:sodium;(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CAS No.:69388-84-7
Molecular Weight:255.22
1. Names and Identifiers
1.1 Name
7-CHLORO-2,3-DIHYDRO-[1,4]DIOXINO[2,3-G]QUINOLINE-8-CARBALDEHYDE
1.2 Synonyms

2-chloro-6,7-ethylenedioxyquinoline-3-carbaldehyde 7-CHLORO-2,3-DIHYDRO-[1,4]DIOXINO[2,3-G]QUINOLINE-8-CARBALDEHYDE AKOS BBS-00005356

1.3 CAS No.
69388-84-7
1.4 CID
23663973
1.5 Molecular Formula
C77H110N16O21S2 (isomer)
1.6 Inchi
InChI=1S/C8H11NO5S.Na/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14;/h5-6H,3H2,1-2H3,(H,11,12);/q;+1/p-1/t5-,6+;/m1./s1
1.7 InChkey
NKZMPZCWBSWAOX-IBTYICNHSA-M
1.8 Canonical Smiles
CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)[O-])C.[Na+]
1.9 Isomers Smiles
CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)[O-])C.[Na+]
2. Properties
3.1 Melting Point
262-267°C
3.2 Water Solubility
0.9 [ug/mL]
3. Safety and Handling
4.1 Risk Statements
R42/43
4.2 Safety Statements
22-24-36/37-45
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Specific target organ toxicity \u2013 repeated exposure, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H373 May cause damage to organs through prolonged or repeated exposure

Precautionary statement(s)
Prevention

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

Response

P314 Get medical advice/attention if you feel unwell.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:255.22g/mol
  • Molecular Formula:C77H110N16O21S2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:255.01773788
  • Monoisotopic Mass:255.01773788
  • Complexity:452
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:103
  • Heavy Atom Count:16
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
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