CAS RN: 1246633-55-5
3-Fluoro-2-(hydroxymethyl)phenylboronic acid
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1246633-55-5
- Purity/Analytical Methods: >99.0%
1246633-55-5 / [3-fluoro-2-(hydroxymethyl)phenyl]boronic acid
Basic Information
CAS
1246633-55-5
Multi CAS
No
Molecular Formula
C7H8BFO3
Molecular Weight
169.950000
Exact Mass
170.055052
SMILES
B(C1=C(C(=CC=C1)F)CO)(O)O
InChI
InChI=1S/C7H8BFO3/c9-7-3-1-2-6(8(11)12)5(7)4-10/h1-3,10-12H,4H2
InChIKey
FNZUUOCXJIJMBF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
42.15
TPSA
60.69
LogP / Solubility
WLOGP
-1
MLOGP
-0.89
XLogP3
-1
Consensus LogP
-0.96
Log S (ESOL)
-0.5
Class (ESOL)
Very soluble
Log S (Ali)
-0.23
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.17
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.47
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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