CAS RN: 2246589-58-0
2-(2-((5-bromo-2-methylphenoxy)methyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260311 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS2246589-58-0
- Purity/Analytical Methods: >99.0%
2246589-58-0 / 2-[2-[(5-bromo-2-methylphenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Basic Information
CAS
2246589-58-0
Multi CAS
No
Molecular Formula
C20H24BBrO3
Molecular Weight
403.100000
Exact Mass
402.100190
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=CC=C2COC3=C(C=CC(=C3)Br)C
InChI
InChI=1S/C20H24BBrO3/c1-14-10-11-16(22)12-18(14)23-13-15-8-6-7-9-17(15)21-24-19(2,3)20(4,5)25-21/h6-12H,13H2,1-5H3
InChIKey
IUDDEXHBGXCCLX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
105.37
TPSA
27.69
LogP / Solubility
WLOGP
4.64
MLOGP
4.1
XLogP3
4.64
Consensus LogP
4.46
Log S (ESOL)
-5.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.61
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)
-1.89
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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