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 |
1017781-94-0 / 3-bromo-5,6-difluoro-2H-indazole
3-BROMO-5,6-DIFLUORO-1H-INDAZOLE | 3-bromo-5,6-difluoro-2H-indazole | MFCD09997805
Basic Information
CAS
1017781-94-0
Multi CAS
No
Molecular Formula
C7H3BrF2N2
Molecular Weight
233.010000
Exact Mass
231.944770
SMILES
C1=C(C(=CC2=NNC(=C21)Br)F)F
InChI
InChI=1S/C7H3BrF2N2/c8-7-3-1-4(9)5(10)2-6(3)11-12-7/h1-2H,(H,11,12)
InChIKey
BAWKUYQIZMQJJE-UHFFFAOYSA-N
Synonyms
3-BROMO-5,6-DIFLUORO-1H-INDAZOLE
3-bromo-5,6-difluoro-2H-indazole
MFCD09997805
1H-Indazole, 3-bromo-5,6-difluoro-
SCHEMBL14738214
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
H-bond acceptors
1
H-bond donors
1
Molar refractivity
43.71
TPSA
28.68
LogP / Solubility
WLOGP
2.6
MLOGP
2.3
XLogP3
2.8
Consensus LogP
2.57
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
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)
-2.29
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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