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Piperazine,1-[3-(ethylamino)-2-pyridinyl]-4-(4-methoxy-3,5-dimethylbenzoyl)-,monohydrochloride structure
Piperazine,1-[3-(ethylamino)-2-pyridinyl]-4-(4-methoxy-3,5-dimethylbenzoyl)-,monohydrochloride structure

Piperazine,1-[3-(ethylamino)-2-pyridinyl]-4-(4-methoxy-3,5-dimethylbenzoyl)-,monohydrochloride

Iupac Name:8-hydroxynaphthalene-1,6-disulfonic acid
CAS No.:117-43-1
Molecular Weight:304.287
1. Names and Identifiers
1.1 Name
Piperazine,1-[3-(ethylamino)-2-pyridinyl]-4-(4-methoxy-3,5-dimethylbenzoyl)-,monohydrochloride
1.2 CAS No.
117-43-1
1.3 CID
67019
1.4 Molecular Formula
C18H30O3 (isomer)
1.5 Inchi
InChI=1S/C10H8O7S2/c11-8-5-7(18(12,13)14)4-6-2-1-3-9(10(6)8)19(15,16)17/h1-5,11H,(H,12,13,14)(H,15,16,17)
1.6 InChkey
XQAFHGXXHIZSGZ-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=CC2=CC(=CC(=C2C(=C1)S(=O)(=O)O)O)S(=O)(=O)O
1.8 Isomers Smiles
C1=CC2=CC(=CC(=C2C(=C1)S(=O)(=O)O)O)S(=O)(=O)O
2. 3D Conformer
3. Properties
3.1 Refractive Index
1.725
4. Safety and Handling
4.1 HazardClass
8
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:304.287g/mol
  • Molecular Formula:C18H30O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:0.3
  • Exact Mass:303.97114494
  • Monoisotopic Mass:303.97114494
  • Complexity:527
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:146
  • Heavy Atom Count:19
  • 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
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