CAS RN: 1637749-70-2
6-Benzyloxy-2-fluoropyridine-3-boronic acid
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS1637749-70-2
- Purity/Analytical Methods: >99.0%
1637749-70-2 / (2-fluoro-6-phenylmethoxy-3-pyridinyl)boronic acid
Basic Information
CAS
1637749-70-2
Multi CAS
No
Molecular Formula
C12H11BFNO3
Molecular Weight
247.030000
Exact Mass
247.081602
SMILES
B(C1=C(N=C(C=C1)OCC2=CC=CC=C2)F)(O)O
InChI
InChI=1S/C12H11BFNO3/c14-12-10(13(16)17)6-7-11(15-12)18-8-9-4-2-1-3-5-9/h1-7,16-17H,8H2
InChIKey
HQXLQBSXSPWPRR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
64.79
TPSA
62.58
LogP / Solubility
WLOGP
0.48
MLOGP
0.43
XLogP3
0.48
Consensus LogP
0.46
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.14
Class (SILICOS-IT)
Moderately 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)
-3.89
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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