CAS RN: 849062-40-4
3-BROMO-2-(3′-FLUOROBENZYLOXY)-5-METHYL&
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.20250425 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS849062-40-4
- Purity/Analytical Methods: >99.0%
849062-40-4 / [3-bromo-2-[(3-fluorophenyl)methoxy]-5-methylphenyl]boronic acid
Basic Information
CAS
849062-40-4
Multi CAS
Yes
Molecular Formula
B2C14H13O3Rf
Molecular Weight
338.970000
Exact Mass
338.012520
InChI
InChI=1S/C14H13BBrFO3/c1-9-5-12(15(18)19)14(13(16)6-9)20-8-10-3-2-4-11(17)7-10/h2-7,18-19H,8H2,1H3
InChIKey
NOUJKVHYFUPYNQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
79.44
TPSA
49.69
LogP / Solubility
WLOGP
2.16
MLOGP
1.91
XLogP3
2.16
Consensus LogP
2.08
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.9
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.13
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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