CAS RN: 2121513-32-2
4-Bromo-2-fluoro-6-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.20250501 | 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2121513-32-2
- Purity/Analytical Methods: >99.0%
2121513-32-2 / 2-(4-bromo-2-fluoro-6-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Basic Information
CAS
2121513-32-2
Multi CAS
No
Molecular Formula
C13H17BBrFO3
Molecular Weight
330.990000
Exact Mass
330.043820
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2F)Br)OC
InChI
InChI=1S/C13H17BBrFO3/c1-12(2)13(3,4)19-14(18-12)11-9(16)6-8(15)7-10(11)17-5/h6-7H,1-5H3
InChIKey
FYAGPFGNJZMYFT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
76.37
TPSA
27.69
LogP / Solubility
WLOGP
2.9
MLOGP
2.56
XLogP3
2.9
Consensus LogP
2.79
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
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)
-2.68
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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