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Structure

1,5-Diazabicyclo[4.3.0]non-5-ene

CAS
3001-72-7
Catalog Number
ACM3001727
Category
Other Products
Molecular Weight
124.18g/mol
Molecular Formula
C7H12N2

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Specification

IUPAC Name
2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine
Canonical SMILES
C1CC2=NCCCN2C1
InChI
InChI=1S/C7H12N2/c1-3-7-8-4-2-6-9(7)5-1/h1-6H2
InChI Key
SGUVLZREKBPKCE-UHFFFAOYSA-N
Complexity
140
Covalently-Bonded Unit Count
1
Exact Mass
124.100048g/mol
Formal Charge
0
H-Bond Acceptor
1
H-Bond Donor
0
Heavy Atom Count
9
LogP
-0.17 (LogP)
Monoisotopic Mass
124.100048g/mol
NSC Number
118106
Rotatable Bond Count
0
UNII
978M4OL12Q
XLogP3
-0.2

Upstream Synthesis Route 1

  • 674303-36-7
  • 3001-72-7

Reference: [1] Angewandte Chemie - International Edition, 2004, vol. 43, # 4, p. 478 - 482

Upstream Synthesis Route 2

  • 120256-34-0
  • 3001-72-7

Reference: [1] Patent: US4892944, 1990, A,

Upstream Synthesis Route 3

  • 51333-90-5
  • 3001-72-7

Reference: [1]Reppe et al.
[Justus Liebigs Annalen der Chemie, 1955, vol. 596, p. 1,211]

Downstream Synthesis Route 1

  • 3001-72-7
  • 23159-07-1

Reference: [1] Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry, 1984, vol. 38, # 6, p. 526 - 528

Downstream Synthesis Route 2

  • 98-54-4
  • 3001-72-7
  • 616-38-6
  • 5396-38-3

Reference: [1]Current Patent Assignee: EVONIK INDUSTRIES AG - US5387718, 1995, A

* For details of the synthesis route, please refer to the original source to ensure accuracy.

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