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1-[2-(Methylthio)-10H-phenothiazin-10-yl]ethanone structure
1-[2-(Methylthio)-10H-phenothiazin-10-yl]ethanone structure

1-[2-(Methylthio)-10H-phenothiazin-10-yl]ethanone

Iupac Name:methyl (E)-3-aminobut-2-enoate
CAS No.:14205-39-1
Molecular Weight:115.13
1. Names and Identifiers
1.1 Name
1-[2-(Methylthio)-10H-phenothiazin-10-yl]ethanone
1.2 CAS No.
14205-39-1
1.3 CID
643918
1.4 Molecular Formula
C9H13N3O4 (isomer)
1.5 Inchi
InChI=1S/C5H9NO2/c1-4(6)3-5(7)8-2/h3H,6H2,1-2H3/b4-3-
1.6 InChkey
XKORCTIIRYKLLG-ARJAWSKDSA-N
1.7 Canonical Smiles
CC(=CC(=O)OC)N
1.8 Isomers Smiles
C/C(=C/C(=O)OC)/N
2. Properties
3.1 Melting point
81-83 °C(lit.)
3.1 Refractive index
1.4538 (estimate)
3.1 Vapour pressure
0.166mmHg at 25°C
3.1 Precise Quality
115.06300
3.1 PSA
52.32000
3.1 logP
0.72220
3. Safety and Handling
4.1 Risk Statements
22-36/37/38
4.1 Safety Statements
37/39-26-24/25
4.1 RIDADR
200kgs
4.1 WGK Germany
3
4.1 RTECS
EM9092500
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin sensitization, Category 1

Serious eye damage, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H317 May cause an allergic skin reaction

H318 Causes serious eye damage

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

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

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

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

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

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

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

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

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.

P310 Immediately call a POISON CENTER/doctor/\u2026

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Other Information
5.0 Uses
1-[2-(Methylthio)-10H-phenothiazin-10-yl]ethanone is an intermediate in synthesizing Metopimazine Sulfoxide (M338770), a metabolite of Metopimazine (M338760) in dogs and rabbits.
6. Computational chemical data
  • Molecular Weight:115.13g/mol
  • Molecular Formula:C9H13N3O4
  • Compound Is Canonicalized:True
  • XLogP3-AA:0.6
  • Exact Mass:115.063328530
  • Monoisotopic Mass:115.063328530
  • Complexity:118
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:52.3
  • Heavy Atom Count:8
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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