![CAS 1381957-27-2 Methyl 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1381957-27-2.gif)
CAS RN: 1381957-27-2
Methyl 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
- Product code: SSC-048148
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: 1g
- Available purity: >95%
- 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 |
|---|---|---|---|---|
| 1g | >95% | 0 Out of Stock | Beijing | Inquiry |
1381957-27-2 / methyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
Basic Information
CAS
1381957-27-2
Multi CAS
No
Molecular Formula
C20H23BO4
Molecular Weight
338.200000
Exact Mass
338.168939
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)OC
InChI
InChI=1S/C20H23BO4/c1-19(2)20(3,4)25-21(24-19)17-12-10-15(11-13-17)14-6-8-16(9-7-14)18(22)23-5/h6-13H,1-5H3
InChIKey
RGIUSKAKTDYOKD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
98.93
TPSA
44.76
LogP / Solubility
WLOGP
3.44
MLOGP
3.04
XLogP3
3.44
Consensus LogP
3.31
Log S (ESOL)
-4.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.07
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.34
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
2.5
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![CAS 1381960-58-2 4,4,5,5-TetraMethyl-2-[4-(4-Methylphenyl)phenyl]-1,3,2-dioxaborolane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1381960-58-2.gif)
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