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Home> Hot Product Listed 2   > 2,2'-Dipyridyl N,N'-dioxide
3381-88-2 structure

2,2'-Dipyridyl N,N'-dioxide

Iupac Name:(2R,5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-2,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CAS No.:3381-88-2
EINECS(EC#): 612-290-1
Molecular Weight:318.501
Molecular Formula:C32H16CU2N6NA4O16S4 (isomer)
Names and Identifiers
Synonyms

(6Z)-6-(1-oxidopyridin-2-ylidene)pyridine 1-oxide 2-(1-oxo-3,4,5,6-tetrahydro-2H-pyridin-2-yl)-6H-pyridine 1-oxide 2,2'-bipyridine, 1,1'-dioxide 2,2-BIPYRIDINE, 1,1-DIOXIDE 2,2'-bipyridine1,1'-dioxide 2,2'-dipyridyl dioxide 2,2-Dipyridyl dioxide 2,2'-dipyridyl n,n'-dioxide, 98% 2-[(2z)-1-oxidopyridin-2-ylidene]-1-oxo-1h-1??-pyridin-1-ylium AKOS000271616 AX8064651 bpho02 c-25307 cc-06399 DB-055676 fch1116829 j-400145 LS-44632 nsc 351883 nsc351883 nsc-351883 SBB040118 TC-124990 zx-at022744

Inchi
InChI=1S/C21H34O2/c1-13-12-19(2)14(11-18(13)22)5-6-15-16(19)7-9-20(3)17(15)8-10-21(20,4)23/h13-17,23H,5-12H2,1-4H3/t13-,14+,15-,16+,17+,19+,20+,21+/m1/s1
InChkey
QCWCXSMWLJFBNM-FOVYBZIDSA-N
Canonical Smiles
CC1CC2(C(CCC3C2CCC4(C3CCC4(C)O)C)CC1=O)C
Isomers Smiles
C[C@@H]1C[C@]2([C@@H](CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C)CC1=O)
C
Properties
Appearance
off-white to cream powder
Density
1.16
Refractive Index
1.518
Flash Point
350.431 °C at 760 mmHg
Safety and Handling
Specification

The 2,2'-Dipyridyl N,N'-dioxide with the cas number 7275-43-6 is also called 6-(1-oxidopyridin-2-ylidene)pyridine 1-oxide. The IUPAC name is (2Z)-2-(1-oxidopyridin-2-ylidene)pyridin-1-ium 1-oxide. Its molecular formula is C10H8N2O2. This chemical belongs to the following product categories: (1)Miscellaneous; (2)Heterocyclic Compounds.

Properties Computed from Structure: (1)XLogP3-AA: 0.7; (2)H-Bond Donor: 0; (3)H-Bond Acceptor: 3; (4)Rotatable Bond Count: 0; (5)Exact Mass: 188.058578; (6)MonoIsotopic Mass: 188.058578; (7)Topological Polar Surface Area: 46.4; (8)Heavy Atom Count: 14; (9)Formal Charge: 0; (10)Complexity: 376; (11)Isotope Atom Count: 0; (12)Defined Atom StereoCenter Count: 0; (13)Undefined Atom StereoCenter Count: 0; (14)Defined Bond StereoCenter Count: 1; (15)Undefined Bond StereoCenter Count: 0; (16)Covalently-Bonded Unit Count: 1.

Preparation: This chemical can be prepared by [2,2']bipyridinyl. This reaction needs reagent aqueous H2O2 and acetic acid.

Uses: This chemical can prepare 4,4'-dinitro-[2,2']bipyridinyl 1,1'-dioxide. This reaction needs reagent fuming H2SO4 and aqueous HNO3.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-]N\2C(=C1\C=C/C=C\[N+]1=O)\C=C/C=C/2
(2)InChI: InChI=1/C10H8N2O2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8H/b10-9-
(3)InChIKey: FERMVCULDZOVOJ-KTKRTIGZBK

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 2628mg/kg (2628mg/kg)   Toxicon. Vol. 23, Pg. 815, 1985.

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

Computational chemical data
  • Molecular Weight:318.501g/mol
  • Molecular Formula:C32H16CU2N6NA4O16S4
  • Compound Is Canonicalized:True
  • Exact Mass:318.256
  • Monoisotopic Mass:318.256
  • Complexity:528
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3A^2
  • Heavy Atom Count:23
  • Defined Atom Stereocenter Count:8
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAAD0SAgAACAAAAAgAI AIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyPCPgAAAAAAAAACAAAQAACAAAYAADAAA AA==
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