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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 | Shanghai | Inquiry |
1363382-24-4 / 4-bromo-1-benzothiophen-2-amine
Basic Information
CAS
1363382-24-4
Multi CAS
No
Molecular Formula
C8H6BrNS
Molecular Weight
228.110000
Exact Mass
226.940430
SMILES
C1=CC2=C(C=C(S2)N)C(=C1)Br
InChI
InChI=1S/C8H6BrNS/c9-6-2-1-3-7-5(6)4-8(10)11-7/h1-4H,10H2
InChIKey
HNHQZTNGTGTYSL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
9
H-bond acceptors
2
H-bond donors
1
Molar refractivity
53.94
TPSA
26.02
LogP / Solubility
WLOGP
3.25
MLOGP
2.86
XLogP3
3.3
Consensus LogP
3.14
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
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)
-1.81
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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