![CAS 1331745-91-5 dimethyl 5′-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,1′:3′,1”-terphenyl]-4,4”-dicarboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1331745-91-5.gif)
CAS RN: 1331745-91-5
dimethyl 5′-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,1′:3′,1”-terphenyl]-4,4”-dicarboxylate
- Product code: SSC-039839
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 | Shenzhen | Inquiry |
1331745-91-5 / methyl 4-[3-(4-methoxycarbonylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
Basic Information
CAS
1331745-91-5
Multi CAS
No
Molecular Formula
C28H29BO6
Molecular Weight
472.300000
Exact Mass
472.205719
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)C3=CC=C(C=C3)C(=O)OC)C4=CC=C(C=C4)C(=O)OC
InChI
InChI=1S/C28H29BO6/c1-27(2)28(3,4)35-29(34-27)24-16-22(18-7-11-20(12-8-18)25(30)32-5)15-23(17-24)19-9-13-21(14-10-19)26(31)33-6/h7-17H,1-6H3
InChIKey
LYMOHKYCYJUUDT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
18
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
6
Molar refractivity
135.71
TPSA
71.06
LogP / Solubility
WLOGP
4.89
MLOGP
4.34
XLogP3
4.89
Consensus LogP
4.71
Log S (ESOL)
-5.9
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.97
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.39
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.13
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
3
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