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CAS RN: 1400976-17-1
5-Fluoro-2-(methoxycarbonyl)phenylboronic acid pinacol este
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.20260627 | 100mg / 250mg / 1g / 5g | Out of stock | 3-5 business days | Inquiry |
- Product code: starshine_CAS1400976-17-1
- Purity/Analytical Methods: >99.0%
1400976-17-1 / methyl 4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
Basic Information
CAS
1400976-17-1
Multi CAS
No
Molecular Formula
C14H18BFO4
Molecular Weight
280.100000
Exact Mass
280.128217
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2)F)C(=O)OC
InChI
InChI=1S/C14H18BFO4/c1-13(2)14(3,4)20-15(19-13)11-8-9(16)6-7-10(11)12(17)18-5/h6-8H,1-5H3
InChIKey
RVMVLLXHYRJPOK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
73.46
TPSA
44.76
LogP / Solubility
WLOGP
1.91
MLOGP
1.69
XLogP3
1.91
Consensus LogP
1.84
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
Class (SILICOS-IT)
Poorly 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)
-3.07
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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