![CAS 2177306-79-3 Boronic acid, B-[2-(2-phenyl-9H-carbazol-9-yl)-4-dibenzothienyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2177306-79-3.png)
CAS RN: 2177306-79-3
Boronic acid, B-[2-(2-phenyl-9H-carbazol-9-yl)-4-dibenzothienyl]-
- Product code: SSC-105122
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 | Shanghai | Inquiry |
2177306-79-3 / [2-(2-phenylcarbazol-9-yl)dibenzothiophen-4-yl]boronic acid
Basic Information
CAS
2177306-79-3
Multi CAS
No
Molecular Formula
C30H20BNO2S
Molecular Weight
469.400000
Exact Mass
469.130780
SMILES
B(C1=CC(=CC2=C1SC3=CC=CC=C32)N4C5=CC=CC=C5C6=C4C=C(C=C6)C7=CC=CC=C7)(O)O
InChI
InChI=1S/C30H20BNO2S/c33-31(34)26-18-21(17-25-24-11-5-7-13-29(24)35-30(25)26)32-27-12-6-4-10-22(27)23-15-14-20(16-28(23)32)19-8-2-1-3-9-19/h1-18,33-34H
InChIKey
HFOHYRISAVOUMQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
32
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
148.93
TPSA
45.39
LogP / Solubility
WLOGP
6.5
MLOGP
5.75
XLogP3
6.5
Consensus LogP
6.25
Log S (ESOL)
-7.32
Class (ESOL)
Insoluble
Log S (Ali)
-8.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.46
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-0.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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