CAS RN: 2246677-40-5
2-(2-((2-ethylphenoxy)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.20260412 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS2246677-40-5
- Purity/Analytical Methods: >99.0%
2246677-40-5 / 2-[2-[(2-ethylphenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Basic Information
CAS
2246677-40-5
Multi CAS
No
Molecular Formula
C21H27BO3
Molecular Weight
338.200000
Exact Mass
338.205325
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=CC=C2COC3=CC=CC=C3CC
InChI
InChI=1S/C21H27BO3/c1-6-16-11-8-10-14-19(16)23-15-17-12-7-9-13-18(17)22-24-20(2,3)21(4,5)25-22/h7-14H,6,15H2,1-5H3
InChIKey
WHXKCWJSGXSQFT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
102.31
TPSA
27.69
LogP / Solubility
WLOGP
4.13
MLOGP
3.65
XLogP3
4.13
Consensus LogP
3.97
Log S (ESOL)
-4.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.88
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.85
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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