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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Basic Organic Chemicals  /  Organic Intermediate  /  Organic Intermediates  /  Pharmaceuticals and Biochemicals
3,9-Diazabicyclo[4.2.1]nonane, 9-(5-methoxy-3-pyridinyl)-, (1S,6R)- structure
3,9-Diazabicyclo[4.2.1]nonane, 9-(5-methoxy-3-pyridinyl)-, (1S,6R)- structure

3,9-Diazabicyclo[4.2.1]nonane, 9-(5-methoxy-3-pyridinyl)-, (1S,6R)-

Iupac Name:benzhydrylidenehydrazine
CAS No.:5350-57-2
Molecular Weight:196.253
1. Names and Identifiers
1.1 Name
3,9-Diazabicyclo[4.2.1]nonane, 9-(5-methoxy-3-pyridinyl)-, (1S,6R)-
1.2 CAS No.
5350-57-2
1.3 CID
79304
1.4 Molecular Formula
C12H16CLN3 (isomer)
1.5 Inchi
InChI=1S/C13H12N2/c14-15-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,14H2
1.6 InChkey
QYCSNMDOZNUZIT-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=CC=C(C=C1)C(=NN)C2=CC=CC=C2
1.8 Isomers Smiles
C1=CC=C(C=C1)C(=NN)C2=CC=CC=C2
2. 3D Conformer
3. Properties
3.1 Melting Point
95-99℃
3.2 Refractive Index
1.677
4. Safety and Handling
4.1 Risk Statements
R22
4.2 Safety Statements
S22;S24/25
4.3 HazardClass
6.1
4.4 PackingGroup
III
4.5 Transport
25kgs
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)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H317 May cause an allergic skin reaction

H411 Toxic to aquatic life with long lasting effects

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:196.253g/mol
  • Molecular Formula:C12H16CLN3
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.8
  • Exact Mass:196.1
  • Monoisotopic Mass:196.1
  • Complexity:191
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:38.4A^2
  • Heavy Atom Count:15
  • 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: AAADccBzAAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHAAYAAAADAiBGAAwAIACAACg AyBiAAACAAAgAAAIiAAgAJgIIKKAERCAIAAggAAIiAcAgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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