CAS RN: 155826-85-0
4-methoxyphenylboronic acid-1,3-propanediol ester
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251006 | 250mg / 1g / 5g / 25g | Confirm by inquiry | Shandong | Inquiry |
- Product code: starshine_CAS155826-85-0
- Purity/Analytical Methods: >99.0%
155826-85-0 / 2-(4-methoxyphenyl)-1,3,2-dioxaborinane
Basic Information
CAS
155826-85-0
Multi CAS
No
Molecular Formula
C10H13BO3
Molecular Weight
192.020000
Exact Mass
192.095774
SMILES
B1(OCCCO1)C2=CC=C(C=C2)OC
InChI
InChI=1S/C10H13BO3/c1-12-10-5-3-9(4-6-10)11-13-7-2-8-14-11/h3-6H,2,7-8H2,1H3
InChIKey
VJYUVWJFKJTXTK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
54.9
TPSA
27.69
LogP / Solubility
WLOGP
0.83
MLOGP
0.73
XLogP3
0.83
Consensus LogP
0.8
Log S (ESOL)
-1.74
Class (ESOL)
Soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.83
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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