CAS RN: 2246614-75-3
2-(2-((4-methoxyphenoxy)methyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250303 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS2246614-75-3
- Purity/Analytical Methods: >99.0%
2246614-75-3 / 2-[2-[(4-methoxyphenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Basic Information
CAS
2246614-75-3
Multi CAS
No
Molecular Formula
C20H25BO4
Molecular Weight
340.200000
Exact Mass
340.184589
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=CC=C2COC3=CC=C(C=C3)OC
InChI
InChI=1S/C20H25BO4/c1-19(2)20(3,4)25-21(24-19)18-9-7-6-8-15(18)14-23-17-12-10-16(22-5)11-13-17/h6-13H,14H2,1-5H3
InChIKey
PBZHKFRCZDGVGO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
99.48
TPSA
36.92
LogP / Solubility
WLOGP
3.57
MLOGP
3.16
XLogP3
3.57
Consensus LogP
3.43
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.44
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
No
Log Kp (skin permeation)
-2.26
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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