Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.05g, 0.1g, 0.25g, 1g, 5g
- Available purity: >95%
- Inventory rows with stock: 5
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.05g | >95% | 5 In Stock | Shanghai | Inquiry |
| 0.1g | >95% | 5 In Stock | Hong Kong | Inquiry |
| 0.25g | >95% | 5 In Stock | Shanghai | Inquiry |
| 1g | >95% | 5 In Stock | Shanghai | Inquiry |
| 5g | >95% | 5 In Stock | Shenzhen | Inquiry |
461663-79-6 / 5-bromo-1-benzofuran-3-carboxylic acid
Basic Information
CAS
461663-79-6
Multi CAS
No
Molecular Formula
C9H5BRO3
Molecular Weight
241.040000
Exact Mass
239.942210
InChI
InChI=1S/C9H5BrO3/c10-5-1-2-8-6(3-5)7(4-13-8)9(11)12/h1-4H,(H,11,12)
InChIKey
MZQBOTQXGIKNEO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
50.87
TPSA
50.44
LogP / Solubility
WLOGP
2.89
MLOGP
2.55
XLogP3
2.5
Consensus LogP
2.65
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
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)
-2.14
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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