CAS RN: 2246887-71-6
2-(3-((3-bromophenoxy)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.20260216 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS2246887-71-6
- Purity/Analytical Methods: >99.0%
2246887-71-6 / 2-[3-[(3-bromophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Basic Information
CAS
2246887-71-6
Multi CAS
No
Molecular Formula
C19H22BBrO3
Molecular Weight
389.100000
Exact Mass
388.084540
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)COC3=CC(=CC=C3)Br
InChI
InChI=1S/C19H22BBrO3/c1-18(2)19(3,4)24-20(23-18)15-8-5-7-14(11-15)13-22-17-10-6-9-16(21)12-17/h5-12H,13H2,1-4H3
InChIKey
BPLYVZITBZMGNW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
100.63
TPSA
27.69
LogP / Solubility
WLOGP
4.33
MLOGP
3.83
XLogP3
4.33
Consensus LogP
4.16
Log S (ESOL)
-5.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.26
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-2.02
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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