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CAS 81411-68-9 3-BROMO-1H-PYRAZOLO[3,4-B]PYRAZINE molecular structure lightbox
CAS RN: 81411-68-9

3-BROMO-1H-PYRAZOLO[3,4-B]PYRAZINE

  • Product code: SSC-189862
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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 81411-68-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

81411-68-9 / 3-bromo-2H-pyrazolo[3,4-b]pyrazine

Standard CAS: 81411-68-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
81411-68-9
Multi CAS
No
Molecular Formula
BC5H3Rn4
Molecular Weight
199.010000
Exact Mass
197.954110
InChI
InChI=1S/C5H3BrN4/c6-4-3-5(10-9-4)8-2-1-7-3/h1-2H,(H,8,9,10)
InChIKey
TVXWHRBXOWQEJD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
9
H-bond acceptors
3
H-bond donors
1
Molar refractivity
39.38
TPSA
54.46

LogP / Solubility

WLOGP
1.12
MLOGP
0.98
XLogP3
0.9
Consensus LogP
1
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.88
Class (SILICOS-IT)
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)
-3.14

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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