CAS RN: 269409-73-6
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic Acid
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock2 grade groups
- Product code: SSC-125391
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: 1g, 10g, 25g, 100g, 5g, 500g
- 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 |
|---|---|---|---|---|
| 1g | >97% | 5 In Stock | Hong Kong | Inquiry |
| 10g | >97% | 4 In Stock | Beijing | Inquiry |
| 25g | >97% | 3 In Stock | Shenzhen | Inquiry |
| 100g | >97% | 3 In Stock | Hong Kong | Inquiry |
| 5g | >97% | 2 In Stock | Beijing | Inquiry |
| 500g | >97% | 0 Out of Stock | Shenzhen | Inquiry |
269409-73-6 / 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
Basic Information
CAS
269409-73-6
Multi CAS
No
Molecular Formula
C13H17BO4
Molecular Weight
248.080000
Exact Mass
248.121989
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)C(=O)O
InChI
InChI=1S/C13H17BO4/c1-12(2)13(3,4)18-14(17-12)10-7-5-6-9(8-10)11(15)16/h5-8H,1-4H3,(H,15,16)
InChIKey
OPWAPCOSDAFWFB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
69.12
TPSA
55.76
LogP / Solubility
WLOGP
1.68
MLOGP
1.49
XLogP3
1.68
Consensus LogP
1.62
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.91
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)
-3.04
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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