CAS RN: 1256781-58-4
2-Bromo-5-methoxyphenylboronic acid pinacol ester
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.20260321 | 250mg / 1g / 5g / 25g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1256781-58-4
- Purity/Analytical Methods: >99.0%
1256781-58-4 / 2-(2-bromo-5-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Basic Information
CAS
1256781-58-4
Multi CAS
No
Molecular Formula
C13H18BBrO3
Molecular Weight
313.000000
Exact Mass
312.053240
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2)OC)Br
InChI
InChI=1S/C13H18BBrO3/c1-12(2)13(3,4)18-14(17-12)10-8-9(16-5)6-7-11(10)15/h6-8H,1-5H3
InChIKey
RHHZDWKRQWEDAL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
76.41
TPSA
27.69
LogP / Solubility
WLOGP
2.76
MLOGP
2.44
XLogP3
2.76
Consensus LogP
2.65
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.22
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.67
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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