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Home> Encyclopedia > Hot Product Listed 2   > 2(1H)-Pyridinethione,3-methyl-5-nitro-
816429-60-4 structure

2(1H)-Pyridinethione,3-methyl-5-nitro-

Iupac Name:[(6R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-6-yl]methanol
CAS No.:816429-60-4
Molecular Weight:170.256
Molecular Formula:C12H21N2+ (isomer)
Names and Identifiers
Synonyms

2-Pyridinethiol,3-methyl-5-nitro- (8CI) DTXSID30404330 HE132370 NSC 69796 nsc69796 nsc-69796

Inchi
InChI=1S/C9H18N2O/c12-7-9-3-1-2-8-6-10-4-5-11(8)9/h8-10,12H,1-7H2/t8-,9+/m0/s1
InChkey
ITBZIIRMASQCRM-DTWKUNHWSA-N
Canonical Smiles
C1CC2CNCCN2C(C1)CO
Properties
Boiling Point
332.1 °C at 760 mmHg
Flash Point
193.5°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:170.256g/mol
  • Molecular Formula:C12H21N2+
  • Compound Is Canonicalized:True
  • Exact Mass:170.142
  • Monoisotopic Mass:170.142
  • Complexity:152
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:35.5A^2
  • Heavy Atom Count:12
  • Defined Atom Stereocenter Count:2
  • 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: AAADceBzIAAAAAAAAAAAAAAAAAAAAAAAAAAsWAAAAAAAAACwAAAAHgAQCAAACCjhgAYAAAPAAgAA AAAAAAAAAAAAAAAAAIAIAAACUAIAgAAUQAAEEACQAAGQwCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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