![CAS 1448637-05-5 4-[4-(Methoxycarbonyl)phenylethynyl]benzeneboronic acid pinacol ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1448637-05-5(2).gif)
CAS RN: 1448637-05-5
4-[4-(Methoxycarbonyl)phenylethynyl]benzeneboronic acid pinacol ester
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.20250820 | 100mg / 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1448637-05-5
- Purity/Analytical Methods: >99.0%
1448637-05-5 / methyl 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]benzoate
Basic Information
CAS
1448637-05-5
Multi CAS
No
Molecular Formula
C22H23BO4
Molecular Weight
362.200000
Exact Mass
362.168939
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C#CC3=CC=C(C=C3)C(=O)OC
InChI
InChI=1S/C22H23BO4/c1-21(2)22(3,4)27-23(26-21)19-14-10-17(11-15-19)7-6-16-8-12-18(13-9-16)20(24)25-5/h8-15H,1-5H3
InChIKey
SGGJQXOMPWFXNR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
105.92
TPSA
44.76
LogP / Solubility
WLOGP
3.17
MLOGP
2.81
XLogP3
3.17
Consensus LogP
3.05
Log S (ESOL)
-4.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.89
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
Yes
Log Kp (skin permeation)
-2.68
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
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