CAS RN: 955929-54-1
methyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
- Product code: SSC-211039
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: 0.25g, 1g, 5g, 0.1g, 10g, 25g
- Available purity: >97%
- 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 |
|---|---|---|---|---|
| 0.25g | >97% | 4 In Stock | Shanghai | Inquiry |
| 1g | >97% | 2 In Stock | Shanghai | Inquiry |
| 5g | >97% | 2 In Stock | Shenzhen | Inquiry |
| 0.1g | >97% | 1 In Stock | Hong Kong | Inquiry |
| 10g | >97% | 1 In Stock | Shanghai | Inquiry |
| 25g | >97% | 0 Out of Stock | Hong Kong | Inquiry |
955929-54-1 / methyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
Basic Information
CAS
955929-54-1
Multi CAS
No
Molecular Formula
BC15H21O4
Molecular Weight
276.140000
Exact Mass
276.153289
InChI
InChI=1S/C15H21BO4/c1-10-11(13(17)18-6)8-7-9-12(10)16-19-14(2,3)15(4,5)20-16/h7-9H,1-6H3
InChIKey
ZEWWIRVGQHLZJP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
78.23
TPSA
44.76
LogP / Solubility
WLOGP
2.08
MLOGP
1.84
XLogP3
2.08
Consensus LogP
2
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
Class (SILICOS-IT)
Poorly 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)
-2.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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