![CAS 2246637-22-7 2-3-[(3,5-difluorophenyl)methoxy]phenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/2246637-22-7.png)
CAS RN: 2246637-22-7
2-3-[(3,5-difluorophenyl)methoxy]phenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
- Product code: SSC-109746
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
2246637-22-7 / 2-[3-[(3,5-difluorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Basic Information
CAS
2246637-22-7
Multi CAS
No
Molecular Formula
C19H21BF2O3
Molecular Weight
346.200000
Exact Mass
346.155181
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)OCC3=CC(=CC(=C3)F)F
InChI
InChI=1S/C19H21BF2O3/c1-18(2)19(3,4)25-20(24-18)14-6-5-7-17(10-14)23-12-13-8-15(21)11-16(22)9-13/h5-11H,12H2,1-4H3
InChIKey
JZPTWRNSSVDPEN-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
92.85
TPSA
27.69
LogP / Solubility
WLOGP
3.84
MLOGP
3.4
XLogP3
3.84
Consensus LogP
3.69
Log S (ESOL)
-4.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.58
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)
-2.1
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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![CAS 2246545-69-5 2-4-[(4-bromophenoxy)methyl]phenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/2246545-69-5.png)
