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CAS 31029-60-4 1,4-diazabicyclo[4.2.0]octane molecular structure lightbox
CAS RN: 31029-60-4

1,4-diazabicyclo[4.2.0]octane

  • Product code: SSC-136243
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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: 0.1g
  • Available purity: ≥98%
  • 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 31029-60-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥98% 0 Out of Stock Hong Kong Inquiry

31029-60-4 / 1,4-diazabicyclo[4.2.0]octane

Standard CAS: 31029-60-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
31029-60-4
Multi CAS
No
Molecular Formula
C6H12N2
Molecular Weight
112.170000
Exact Mass
112.100048
InChI
InChI=1S/C6H12N2/c1-3-8-4-2-7-5-6(1)8/h6-7H,1-5H2
InChIKey
TUZPCJDZJHLWMX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
32.85
TPSA
15.27

LogP / Solubility

WLOGP
-0.34
MLOGP
-0.31
XLogP3
-0.2
Consensus LogP
-0.28
Log S (ESOL)
-0.32
Class (ESOL)
Very soluble
Log S (Ali)
-0.24
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.11
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
High
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)
-3.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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