CAS RN: 1072945-71-1
(3-Fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl)boronic acid
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- Product code: starshine_CAS1072945-71-1
- Purity/Analytical Methods: >99.0%
1072945-71-1 / [3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]boronic acid
(3-Fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl)boronic acid | 3-Fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenylboronic acid | MFCD09972094
Basic Information
CAS
1072945-71-1
Multi CAS
No
Molecular Formula
C9H8BFN2O3
Molecular Weight
221.980000
Exact Mass
222.061200
SMILES
B(C1=CC(=C(C=C1)C2=NN=C(O2)C)F)(O)O
InChI
InChI=1S/C9H8BFN2O3/c1-5-12-13-9(16-5)7-3-2-6(10(14)15)4-8(7)11/h2-4,14-15H,1H3
InChIKey
JFDXQWDZYOMAMU-UHFFFAOYSA-N
Synonyms
(3-Fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl)boronic acid
3-Fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenylboronic acid
MFCD09972094
[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]boronic acid
SCHEMBL2559108
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
54.25
TPSA
79.38
LogP / Solubility
WLOGP
-0.14
MLOGP
-0.12
XLogP3
-0.14
Consensus LogP
-0.13
Log S (ESOL)
-1.51
Class (ESOL)
Soluble
Log S (Ali)
-1.28
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.23
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
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)
-4.17
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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