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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
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 | Shenzhen | Inquiry |
1396762-44-9 / 6-bromo-5-(trifluoromethyl)-1H-indazole
Basic Information
CAS
1396762-44-9
Multi CAS
No
Molecular Formula
C8H4BrF3N2
Molecular Weight
265.030000
Exact Mass
263.951000
SMILES
C1=C2C=NNC2=CC(=C1C(F)(F)F)Br
InChI
InChI=1S/C8H4BrF3N2/c9-6-2-7-4(3-13-14-7)1-5(6)8(10,11)12/h1-3H,(H,13,14)
InChIKey
KTGSPBURVFUONI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.12
H-bond acceptors
1
H-bond donors
1
Molar refractivity
48.8
TPSA
28.68
LogP / Solubility
WLOGP
3.34
MLOGP
2.95
XLogP3
3.1
Consensus LogP
3.13
Log S (ESOL)
-4.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.16
Class (SILICOS-IT)
Slightly 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)
-1.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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