CAS RN: 214360-75-5
(3-PHTHALIMIDOMETHYLPHENYL)BORONIC ACID PINACOL ESTER
- Product code: SSC-102786
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
214360-75-5 / 2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]isoindole-1,3-dione
Basic Information
CAS
214360-75-5
Multi CAS
No
Molecular Formula
C21H22BNO4
Molecular Weight
363.200000
Exact Mass
363.164188
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)CN3C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C21H22BNO4/c1-20(2)21(3,4)27-22(26-20)15-9-7-8-14(12-15)13-23-18(24)16-10-5-6-11-17(16)19(23)25/h5-12H,13H2,1-4H3
InChIKey
VUVHVGXLUGUXHJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
102.8
TPSA
55.84
LogP / Solubility
WLOGP
2.78
MLOGP
2.47
XLogP3
2.78
Consensus LogP
2.68
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.69
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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![CAS 214360-81-3 5-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-indan-1-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/214360-81-3.gif)
