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CAS 5840-00-6 3,7-Diazabicyclo[3.3.0]octane molecular structure lightbox
CAS RN: 5840-00-6

3,7-Diazabicyclo[3.3.0]octane

  • Product code: SSC-166639
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 5840-00-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

5840-00-6 / 1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole

Standard CAS: 5840-00-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
5840-00-6
Multi CAS
No
Molecular Formula
C6H12N2
Molecular Weight
112.170000
Exact Mass
112.100048
InChI
InChI=1S/C6H12N2/c1-5-2-8-4-6(5)3-7-1/h5-8H,1-4H2
InChIKey
QFCMBRXRVQRSSF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
32.72
TPSA
24.06

LogP / Solubility

WLOGP
-0.57
MLOGP
-0.52
XLogP3
-0.6
Consensus LogP
-0.56
Log S (ESOL)
-0.17
Class (ESOL)
Very soluble
Log S (Ali)
-0.06
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.09
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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