![CAS 1345508-91-9 3′-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,1′-biphenyl]-3-carbonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1345508-91-9.gif)
CAS RN: 1345508-91-9
3′-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,1′-biphenyl]-3-carbonitrile
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260629 | 1g / 5g | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1345508-91-9
- Purity/Analytical Methods: >99.0%
1345508-91-9 / 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzonitrile
Basic Information
CAS
1345508-91-9
Multi CAS
No
Molecular Formula
C19H20BNO2
Molecular Weight
305.200000
Exact Mass
305.158709
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)C3=CC=CC(=C3)C#N
InChI
InChI=1S/C19H20BNO2/c1-18(2)19(3,4)23-20(22-18)17-10-6-9-16(12-17)15-8-5-7-14(11-15)13-21/h5-12H,1-4H3
InChIKey
POEURKYWKZUTJF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
92.31
TPSA
42.25
LogP / Solubility
WLOGP
3.52
MLOGP
3.11
XLogP3
3.52
Consensus LogP
3.38
Log S (ESOL)
-4.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.81
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
No
Log Kp (skin permeation)
-2.08
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
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement Codes
P264, P280, P302+P352, P321, P332+P317, and P362+P364
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![CAS 1345628-08-1 (11aR)-10,11,12,13-Tetrahydro-5-hydroxy-3,7-di-9-anthracenyl-diindeno[7,1-de:1′,7′-fg][1,3,2]dioxaphosphocin-5-oxide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1345628-08-1.gif)
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