![CAS 2246736-67-2 2-3-[(4-bromo-2-fluorophenoxy)methyl]phenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/2246736-67-2.png)
CAS RN: 2246736-67-2
2-3-[(4-bromo-2-fluorophenoxy)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.20250315 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LINB908666
2246736-67-2 / 2-[3-[(4-bromo-2-fluorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Basic Information
CAS
2246736-67-2
Multi CAS
No
Molecular Formula
C19H21BBrFO3
Molecular Weight
407.100000
Exact Mass
406.075120
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)COC3=C(C=C(C=C3)Br)F
InChI
InChI=1S/C19H21BBrFO3/c1-18(2)19(3,4)25-20(24-18)14-7-5-6-13(10-14)12-23-17-9-8-15(21)11-16(17)22/h5-11H,12H2,1-4H3
InChIKey
CRCKDLZBDKWIQN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
100.59
TPSA
27.69
LogP / Solubility
WLOGP
4.47
MLOGP
3.96
XLogP3
4.47
Consensus LogP
4.3
Log S (ESOL)
-5.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.49
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)
-2.03
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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