CAS RN: 335254-87-0
4-Fluoro-2-(methoxymethoxy)phenylboronic acid
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS335254-87-0
- Purity/Analytical Methods: >99.0%
335254-87-0 / [4-fluoro-2-(methoxymethoxy)phenyl]boronic acid
Basic Information
CAS
335254-87-0
Multi CAS
No
Molecular Formula
BC8FH10O4
Molecular Weight
199.970000
Exact Mass
200.065617
InChI
InChI=1S/C8H10BFO4/c1-13-5-14-8-4-6(10)2-3-7(8)9(11)12/h2-4,11-12H,5H2,1H3
InChIKey
WQWMJNDHQYSFBY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
48.73
TPSA
58.92
LogP / Solubility
WLOGP
-0.51
MLOGP
-0.45
XLogP3
-0.51
Consensus LogP
-0.49
Log S (ESOL)
-0.81
Class (ESOL)
Very soluble
Log S (Ali)
-0.83
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.02
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
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)
-4.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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