![CAS 1638764-04-1 3-broMo-7H-pyrrolo[2,3-c]pyridazine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB72657577.gif)
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: 0.05g, 0.1g
- Available purity: >95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
1638764-04-1 / 3-bromo-7H-pyrrolo[2,3-c]pyridazine
Basic Information
CAS
1638764-04-1
Multi CAS
No
Molecular Formula
C6H4BrN3
Molecular Weight
198.020000
Exact Mass
196.958860
SMILES
C1=CNC2=NN=C(C=C21)Br
InChI
InChI=1S/C6H4BrN3/c7-5-3-4-1-2-8-6(4)10-9-5/h1-3H,(H,8,10)
InChIKey
RXFMAGXEQDMBML-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
9
H-bond acceptors
2
H-bond donors
1
Molar refractivity
41.59
TPSA
41.57
LogP / Solubility
WLOGP
1.72
MLOGP
1.51
XLogP3
1.3
Consensus LogP
1.51
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.38
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.71
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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