CAS RN: 2246646-40-0
2-(4-((4-Bromo-2-fluorophenoxy)methyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250120 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2246646-40-0
- Purity/Analytical Methods: >99.0%
2246646-40-0 / 2-[4-[(4-bromo-2-fluorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Basic Information
CAS
2246646-40-0
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=C(C=C2)COC3=C(C=C(C=C3)Br)F
InChI
InChI=1S/C19H21BBrFO3/c1-18(2)19(3,4)25-20(24-18)14-7-5-13(6-8-14)12-23-17-10-9-15(21)11-16(17)22/h5-11H,12H2,1-4H3
InChIKey
USKCFULOCKQPQP-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
Customers Also Viewed
-
1,3,2-Dioxaborolane, 4,4,5,5-tetramethyl-2-(3-oxetanylidenemethyl)-
- CAS RN: 2246658-69-3
- Product Code: SSC-109751
-
2-(4-((2-bromophenoxy)methyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
- CAS RN: 2246676-65-1
- Product Code: starshine_CAS2246676-65-1
- Purity/Analytical method: >99.0%
-
2-(2-((2-ethylphenoxy)methyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
- CAS RN: 2246677-40-5
- Product Code: starshine_CAS2246677-40-5
- Purity/Analytical method: >99.0%
-
2-(4-((3,5-difluorobenzyl)oxy)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
- CAS RN: 2246693-81-0
- Product Code: SSC-109754
-
(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-6-{methyl[(prop-2-en-1-yloxy)carbonyl]amino}hexanoic acid
- CAS RN: 2246708-86-9
- Product Code: SSC-109756
-
1,3,2-Dioxaborolane, 2-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl
- CAS RN: 2246728-07-2
- Product Code: SSC-109762
![CAS 2246708-86-9 (2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-6-{methyl[(prop-2-en-1-yloxy)carbonyl]amino}hexanoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2246708-86-9.gif)
![CAS 2246728-07-2 1,3,2-Dioxaborolane, 2-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2246728-07-2.gif)