CAS RN: 849236-64-2
methyl 5-fluorobenzofuran-2-carboxylate
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS849236-64-2
- Purity/Analytical Methods: >99.0%
849236-64-2 / methyl 5-fluoro-1-benzofuran-2-carboxylate
Basic Information
CAS
849236-64-2
Multi CAS
No
Molecular Formula
C10FH7O3
Molecular Weight
194.160000
Exact Mass
194.037922
InChI
InChI=1S/C10H7FO3/c1-13-10(12)9-5-6-4-7(11)2-3-8(6)14-9/h2-5H,1H3
InChIKey
QNDYSZLDEQGLLG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
47.51
TPSA
39.44
LogP / Solubility
WLOGP
2.36
MLOGP
2.07
XLogP3
2.6
Consensus LogP
2.34
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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