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 |
22098-18-6 / 2-(5-bromothiophen-2-yl)-2-oxoacetic acid
Basic Information
CAS
22098-18-6
Multi CAS
No
Molecular Formula
C6H3BrO3S
Molecular Weight
235.060000
Exact Mass
233.898630
SMILES
C1=C(SC(=C1)Br)C(=O)C(=O)O
InChI
InChI=1S/C6H3BrO3S/c7-4-2-1-3(11-4)5(8)6(9)10/h1-2H,(H,9,10)
InChIKey
YLMOPFHUYOWWOX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
43.99
TPSA
54.37
LogP / Solubility
WLOGP
1.78
MLOGP
1.57
XLogP3
2.4
Consensus LogP
1.92
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
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)
-2.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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- CAS RN: 220991-20-8
- Product Code: starshine_CAS220991-20-8
- Purity/Analytical method: >99.0%
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