CAS RN: 2241870-51-7
3,5-Dibromo-4-methylphenylboronic acid
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.20251018 | 5mg / 25mg / 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2241870-51-7
- Purity/Analytical Methods: >99.0%
2241870-51-7 / (3,5-dibromo-4-methylphenyl)boronic acid
Basic Information
CAS
2241870-51-7
Multi CAS
No
Molecular Formula
C7H7BBr2O2
Molecular Weight
293.750000
Exact Mass
293.888540
SMILES
B(C1=CC(=C(C(=C1)Br)C)Br)(O)O
InChI
InChI=1S/C7H7BBr2O2/c1-4-6(9)2-5(8(11)12)3-7(4)10/h2-3,11-12H,1H3
InChIKey
NELJHZPSCFFMJR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
56.4
TPSA
40.46
LogP / Solubility
WLOGP
1.2
MLOGP
1.07
XLogP3
1.2
Consensus LogP
1.16
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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