CAS RN: 849062-27-7
3-BROMO-2-(3′-BROMOBENZYLOXY)PHENYLBORO&
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.20260408 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS849062-27-7
- Purity/Analytical Methods: >99.0%
849062-27-7 / [3-bromo-2-[(3-bromophenyl)methoxy]phenyl]boronic acid
Basic Information
CAS
849062-27-7
Multi CAS
No
Molecular Formula
C13H11BBR2O3
Molecular Weight
385.850000
Exact Mass
385.914750
InChI
InChI=1S/C13H11BBr2O3/c15-10-4-1-3-9(7-10)8-19-13-11(14(17)18)5-2-6-12(13)16/h1-7,17-18H,8H2
InChIKey
JWOHGYXQGYSJMX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
82.44
TPSA
49.69
LogP / Solubility
WLOGP
2.47
MLOGP
2.2
XLogP3
2.47
Consensus LogP
2.38
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.7
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)
-3.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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