CAS RN: 1428725-91-0
5-Bromo-3-hydroxy-2,3-dihydrobenzothiophene 1,1-Dioxide
- Product code: SSC-054121
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1428725-91-0 / 5-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol
Basic Information
CAS
1428725-91-0
Multi CAS
No
Molecular Formula
C8H7BrO3S
Molecular Weight
263.110000
Exact Mass
261.929930
SMILES
C1C(C2=C(S1(=O)=O)C=CC(=C2)Br)O
InChI
InChI=1S/C8H7BrO3S/c9-5-1-2-8-6(3-5)7(10)4-13(8,11)12/h1-3,7,10H,4H2
InChIKey
AUOMRBNQWQRJBQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.15
TPSA
54.37
LogP / Solubility
WLOGP
1.27
MLOGP
1.12
XLogP3
0.8
Consensus LogP
1.06
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.42
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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![CAS 1428774-45-1 1-((3R,4R)-3-(((5-chloro-2-((1-methyl-1H-pyrazol-4-yl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)methyl)-4-methoxypyrrolidin-1-yl)prop-2-en-1-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1428774-45-1.gif)