CAS RN: 52679-49-9
Benzenepropanoic acid, 2-bromo-4,5-dimethoxy- (9CI)
- Product code: SSC-159791
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: 0.1g, 0.25g, 1g
- Available purity: >95%
- Inventory rows with stock: 6
- 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 |
|---|---|---|---|---|
| 0.1g | -- | 5 In Stock | Shanghai | Inquiry |
| 0.1g | >95% | 5 In Stock | Shanghai | Inquiry |
| 0.25g | -- | 5 In Stock | Beijing | Inquiry |
| 0.25g | >95% | 5 In Stock | Shanghai | Inquiry |
| 1g | -- | 5 In Stock | Beijing | Inquiry |
| 1g | >95% | 5 In Stock | Shenzhen | Inquiry |
52679-49-9 / 3-(2-bromo-4,5-dimethoxyphenyl)propanoic acid
Basic Information
CAS
52679-49-9
Multi CAS
Yes
Molecular Formula
C11H13BRO4
Molecular Weight
289.120000
Exact Mass
287.999720
InChI
InChI=1S/C11H13BrO4/c1-15-9-5-7(3-4-11(13)14)8(12)6-10(9)16-2/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKey
SJTJBIRPIITRRT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
63.2
TPSA
55.76
LogP / Solubility
WLOGP
2.48
MLOGP
2.2
XLogP3
2.3
Consensus LogP
2.33
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.2
Class (SILICOS-IT)
Slightly 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)
-2.72
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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