CAS RN: 1704063-98-8
4-fluoro-3-(isopropoxyMethyl)phenylboronic acid
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250801 | 1g | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1704063-98-8
- Purity/Analytical Methods: >99.0%
1704063-98-8 / [4-fluoro-3-(propan-2-yloxymethyl)phenyl]boronic acid
Basic Information
CAS
1704063-98-8
Multi CAS
No
Molecular Formula
C10H14BFO3
Molecular Weight
212.030000
Exact Mass
212.102003
SMILES
B(C1=CC(=C(C=C1)F)COC(C)C)(O)O
InChI
InChI=1S/C10H14BFO3/c1-7(2)15-6-8-5-9(11(13)14)3-4-10(8)12/h3-5,7,13-14H,6H2,1-2H3
InChIKey
PEFYBLKXYIMKRY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
56.15
TPSA
49.69
LogP / Solubility
WLOGP
0.43
MLOGP
0.38
XLogP3
0.43
Consensus LogP
0.41
Log S (ESOL)
-1.46
Class (ESOL)
Soluble
Log S (Ali)
-1.61
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.88
Class (SILICOS-IT)
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)
-3.71
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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