![CAS 864772-77-0 1,3,2-Dioxaborolane, 2-[2-[(3-fluorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/864772-77-0.gif)
CAS RN: 864772-77-0
1,3,2-Dioxaborolane, 2-[2-[(3-fluorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-
- Product code: SSC-195576
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 |
864772-77-0 / 2-[2-[(3-fluorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Basic Information
CAS
864772-77-0
Multi CAS
No
Molecular Formula
BC19FH22O3
Molecular Weight
328.200000
Exact Mass
328.164603
InChI
InChI=1S/C19H22BFO3/c1-18(2)19(3,4)24-20(23-18)16-10-5-6-11-17(16)22-13-14-8-7-9-15(21)12-14/h5-12H,13H2,1-4H3
InChIKey
KQQZWJXJGFCHLU-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
92.89
TPSA
27.69
LogP / Solubility
WLOGP
3.7
MLOGP
3.27
XLogP3
3.7
Consensus LogP
3.56
Log S (ESOL)
-4.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.35
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)
-2.09
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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