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Home> Hot Product Listed 1   > 1-Propanone,3-(3-azabicyclo[3.2.2]non-3-yl)-2-methyl-1-(2-thienyl)-, hydrochloride (1:1)
23811-50-9 structure

1-Propanone,3-(3-azabicyclo[3.2.2]non-3-yl)-2-methyl-1-(2-thienyl)-, hydrochloride (1:1)

CAS No.:23811-50-9
EINECS(EC#): 286-346-5
Molecular Weight:434.529
Molecular Formula:C17H14N2O (isomer)
Names and Identifiers
Synonyms

1-Propanone,3-(3-azabicyclo[3.2.2]non-3-yl)-2-methyl-1-(2-thienyl)-, hydrochloride(7CI,9CI) 3-(3-azabicyclo[3.2.2]nonan-3-yl)-2-methyl-1-(thiophen-2-yl)propan-1-one--hydrogen chloride (1/1) 3-(3-azabicyclo[3.2.2]nonan-3-yl)-2-methyl-1-thiophen-2-ylpr 3-Azabicyclo[3.2.2]nonane, 1-propanone deriv. DTXSID40495133 NSC 95473 nsc95473 nsc-95473

Inchi
InChI=1S/C24H34O7/c1-12-15-6-7-16-22-11-29-24(28,23(16,10-15)19(12)30-13(2)25)20(31-14(3)26)18(22)21(4,5)9-8-17(22)27/h15-20,27-28H,1,6-11H2,2-5H3/t15-,16-,17+,18+,19+,20-,22+,23-,24?/m0/s1
InChkey
GLBRPJYMFLHADY-HPDGYRMISA-N
Canonical Smiles
CC(=O)OC1C2C(CCC(C23COC1(C45C3CCC(C4)C(=C)C5OC(=O)C)O)O)(C)C
Properties
Density
1.448
Boiling Point
336.9°C at 760 mmHg
Flash Point
132.7°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:434.529g/mol
  • Molecular Formula:C17H14N2O
  • Compound Is Canonicalized:True
  • Exact Mass:434.23
  • Monoisotopic Mass:434.23
  • Complexity:851
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:102A^2
  • Heavy Atom Count:31
  • Defined Atom Stereocenter Count:8
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAA0aMECBgAAAADQAAAAGgAACAAADxSggAICCAAABgCI AgDSCAAAAAAgAAAAAAAAAAgRFAIAIQACQAAFgAAHIAHA4PwPgAAAAAAAAADAAAYAADCAAYAABAAA AA==
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