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Home> Hot Product Listed 1   > 1H-5,6,8b-Triazaacenaphthylene-3-carboxylicacid, 7-(3Z)-3-heptenyl-2,2a,5,7,8,8a-hexahydro-4-pentyl-...
329202-22-4 structure

1H-5,6,8b-Triazaacenaphthylene-3-carboxylicacid, 7-(3Z)-3-heptenyl-2,2a,5,7,8,8a-hexahydro-4-pentyl-,4-[(aminoiminomethyl)amino]butyl ester, (2aS,7S,8aR)- (9CI)

Iupac Name:3-chloro-5-ethynylpyridine
CAS No.:329202-22-4
Molecular Weight:137.566
Molecular Formula:C112H204O21 (isomer)
Names and Identifiers
Synonyms

(+)-Batzelladine E 1H-5,6,8b-Triazaacenaphthylene-3-carboxylicacid, 7-(3-heptenyl)-2,2a,5,7,8,8a-hexahydro-4-pentyl-,4-[(aminoiminomethyl)amino]butyl ester, [2aS-[2aa,7b(Z),8aa]]- Batzelladine E

Inchi
InChI=1S/C7H4ClN/c1-2-6-3-7(8)5-9-4-6/h1,3-5H
InChkey
MZOIQYPOUQWDQZ-UHFFFAOYSA-N
Canonical Smiles
C#CC1=CC(=CN=C1)Cl
Properties
Boiling Point
429.7°C at 760 mmHg
Refractive Index
1.567
Flash Point
35.9°C
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:137.566g/mol
  • Molecular Formula:C112H204O21
  • Compound Is Canonicalized:True
  • Exact Mass:137.003
  • Monoisotopic Mass:137.003
  • Complexity:135
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:12.9A^2
  • Heavy Atom Count:9
  • 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
  • CACTVS Substructure Key Fingerprint: AAADcYBiAAAEAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAIAAAAADALBGiQ8gJIIEADg GjBnRAiCgCAxBSAA2CAoRpgIIOLBk5HEIAhggADIyAYQAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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