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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
2206742-47-2 / 4-bromo-5,6-dimethyl-1H-indazole
Basic Information
CAS
2206742-47-2
Multi CAS
No
Molecular Formula
C9H9BrN2
Molecular Weight
225.080000
Exact Mass
223.994910
SMILES
CC1=CC2=C(C=NN2)C(=C1C)Br
InChI
InChI=1S/C9H9BrN2/c1-5-3-8-7(4-11-12-8)9(10)6(5)2/h3-4H,1-2H3,(H,11,12)
InChIKey
VOZOCXMYGXRZPF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.22
H-bond acceptors
1
H-bond donors
1
Molar refractivity
53.27
TPSA
28.68
LogP / Solubility
WLOGP
2.94
MLOGP
2.59
XLogP3
3
Consensus LogP
2.84
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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