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Home> Encyclopedia >   /  Aldehyde & Ketone & Chinone  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Surfactants  /  Other Organic Chemicals
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-[[2-(2-benzoylhydrazinyl)-1,1-dimethyl-2-oxoethoxy]imino]acetyl]amino]-3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-quinolinyl)-1-piperazinyl]methyl]-8-oxo-, (6R,7R)- structure
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-[[2-(2-benzoylhydrazinyl)-1,1-dimethyl-2-oxoethoxy]imino]acetyl]amino]-3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-quinolinyl)-1-piperazinyl]methyl]-8-oxo-, (6R,7R)- structure

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-[[2-(2-benzoylhydrazinyl)-1,1-dimethyl-2-oxoethoxy]imino]acetyl]amino]-3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-quinolinyl)-1-piperazinyl]methyl]-8-oxo-, (6R,7R)-

Iupac Name:oxaldehyde
CAS No.:107-22-2
Molecular Weight:58.03608
1. Names and Identifiers
1.1 Name
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-[[2-(2-benzoylhydrazinyl)-1,1-dimethyl-2-oxoethoxy]imino]acetyl]amino]-3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-quinolinyl)-1-piperazinyl]methyl]-8-oxo-, (6R,7R)-
1.2 CAS No.
107-22-2
1.3 CID
7860
1.4 Molecular Formula
C6H6O4(-2) (isomer)
1.5 Inchi
InChI=1S/C2H2O2/c3-1-2-4/h1-2H
1.6 InChkey
LEQAOMBKQFMDFZ-UHFFFAOYSA-N
1.7 Canonical Smiles
C(=O)C=O
1.8 Isomers Smiles
C(=O)C=O
2. Properties
3.1 Melting point
-14℃
3.1 Refractive index
n20/D 1.409
3.1 Vapour pressure
292mmHg at 25°C
3.1 Precise Quality
58.00550
3.1 PSA
34.14000
3.1 logP
-0.61580
3. Safety and Handling
4.1 Symbol
GHS07, GHS08
4.1 Signal Word
Warning
4.1 Risk Statements
R20;R36/38;R43;R68
4.1 Safety Statements
S36/37
4.1 Packing Group
Z01
4.1 Hazard Declaration
H315-H317-H319-H341
4.1 RIDADR
UN 1760
4.1 Caution Statement
P280-P305 + P351 + P338
4.1 WGK Germany
1
4.1 RTECS
MD2700000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Skin sensitization, Category 1

Acute toxicity - Inhalation, Category 4

Germ cell mutagenicity, Category 2

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

H317 May cause an allergic skin reaction

H332 Harmful if inhaled

H341 Suspected of causing genetic defects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

P271 Use only outdoors or in a well-ventilated area.

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:58.03608g/mol
  • Molecular Formula:C6H6O4(-2)
  • Compound Is Canonicalized:True
  • XLogP3-AA:_0.4
  • Exact Mass:58.005479302
  • Monoisotopic Mass:58.005479302
  • Complexity:25
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:34.1
  • Heavy Atom Count:4
  • 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
6. Question & Answer
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