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Home> Encyclopedia >   /  Central Nervous System Agents  /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Organic Intermediate  /  Vitamins, Amino Acids and Coenzymes
2-Propanone, 1-(dimethylamino)-3-(4-nitrophenyl)- structure
2-Propanone, 1-(dimethylamino)-3-(4-nitrophenyl)- structure

2-Propanone, 1-(dimethylamino)-3-(4-nitrophenyl)-

Iupac Name:2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CAS No.:58186-27-9
Molecular Weight:338.4385
1. Names and Identifiers
1.1 Name
2-Propanone, 1-(dimethylamino)-3-(4-nitrophenyl)-
1.2 CAS No.
58186-27-9
1.3 CID
3686
1.4 Molecular Formula
C17H24BrNO2 (isomer)
1.5 Inchi
InChI=1S/C19H30O5/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h20H,4-13H2,1-3H3
1.6 InChkey
JGPMMRGNQUBGND-UHFFFAOYSA-N
1.7 Canonical Smiles
CC1=C(C(=O)C(=C(C1=O)OC)OC)CCCCCCCCCCO
1.8 Isomers Smiles
CC1=C(C(=O)C(=C(C1=O)OC)OC)CCCCCCCCCCO
2. Properties
3.1 Melting point
52-550oC
3.1 Refractive index
1.502
3.1 Precise Quality
338.20900
3.1 PSA
72.83000
3.1 logP
3.46230
3. Safety and Handling
4.1 Risk Statements
Xi
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
3
4.1 RTECS
GU5290000
4. 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

5. Computational chemical data
  • Molecular Weight:338.4385g/mol
  • Molecular Formula:C17H24BrNO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:4.3
  • Exact Mass:338.20932405
  • Monoisotopic Mass:338.20932405
  • Complexity:502
  • Rotatable Bond Count:12
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:72.8
  • Heavy Atom Count:24
  • 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
  • About Idebenone May 13 2021
    Idebenone is a man-made product. It is similar to coenzyme Q-10. Idebenone is used for Alzheimer's disease, Huntington’s disease, liver disease, and heart disease. It is also used for a number of inherited disorders including a condition that causes vision loss (Leber’s hereditary o...
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