CAS RN: 220210-56-0
3-(tert-Butoxycarbonyl)phenylboronic Acid (contains varying amounts of Anhydride)
- Product code: SSC-105923
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
- Available purity: ≥95%
- Inventory rows with stock: 2
- 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 | ≥95% | 5 In Stock | Shanghai | Inquiry |
| 5g | ≥95% | 1 In Stock | Beijing | Inquiry |
| 10g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
| 25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
| 100g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
220210-56-0 / [3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid
Basic Information
CAS
220210-56-0
Multi CAS
No
Molecular Formula
C11H15BO4
Molecular Weight
222.050000
Exact Mass
222.106339
SMILES
B(C1=CC(=CC=C1)C(=O)OC(C)(C)C)(O)O
InChI
InChI=1S/C11H15BO4/c1-11(2,3)16-10(13)8-5-4-6-9(7-8)12(14)15/h4-7,14-15H,1-3H3
InChIKey
HVJDVHCPCSZDSR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
61.44
TPSA
66.76
LogP / Solubility
WLOGP
0.32
MLOGP
0.29
XLogP3
0.32
Consensus LogP
0.31
Log S (ESOL)
-1.56
Class (ESOL)
Soluble
Log S (Ali)
-1.61
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.61
Class (SILICOS-IT)
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)
-3.85
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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