CAS RN: 99768-12-4
4-(Methoxycarbonyl)phenylboronic Acid (contains varying amounts of Anhydride)
- Product code: SSC-213330
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, 5g, 10g, 25g, 100g, 500g, 1000g
- Available purity: >97%
- Inventory rows with stock: 12
- 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 | -- | 5 In Stock | Shanghai | Inquiry |
| 1g | >97% | 5 In Stock | Shanghai | Inquiry |
| 5g | -- | 5 In Stock | Shanghai | Inquiry |
| 5g | >97% | 5 In Stock | Shenzhen | Inquiry |
| 10g | -- | 5 In Stock | Beijing | Inquiry |
| 10g | >97% | 5 In Stock | Shenzhen | Inquiry |
| 25g | -- | 4 In Stock | Hong Kong | Inquiry |
| 25g | >97% | 4 In Stock | Beijing | Inquiry |
| 100g | -- | 2 In Stock | Beijing | Inquiry |
| 100g | >97% | 2 In Stock | Beijing | Inquiry |
| 500g | -- | 1 In Stock | Beijing | Inquiry |
| 500g | >97% | 1 In Stock | Shanghai | Inquiry |
| 1000g | -- | 0 Out of Stock | Hong Kong | Inquiry |
| 1000g | >97% | 0 Out of Stock | Shenzhen | Inquiry |
99768-12-4 / (4-methoxycarbonylphenyl)boronic acid
Basic Information
CAS
99768-12-4
Multi CAS
No
Molecular Formula
BC8H9O4
Molecular Weight
179.970000
Exact Mass
180.059389
InChI
InChI=1S/C8H9BO4/c1-13-8(10)6-2-4-7(5-3-6)9(11)12/h2-5,11-12H,1H3
InChIKey
PQCXFUXRTRESBD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
47.61
TPSA
66.76
LogP / Solubility
WLOGP
-0.85
MLOGP
-0.75
XLogP3
-0.85
Consensus LogP
-0.82
Log S (ESOL)
-0.63
Class (ESOL)
Very soluble
Log S (Ali)
-0.42
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.37
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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