CAS RN: 1261610-87-0
Benzamide, 2-hydroxy-3-(trifluoromethoxy)-
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1261610-87-0
- Purity/Analytical Methods: >99.0%
1261610-87-0 / 2-hydroxy-3-(trifluoromethoxy)benzamide
Basic Information
CAS
1261610-87-0
Multi CAS
No
Molecular Formula
C8H6F3NO3
Molecular Weight
221.130000
Exact Mass
221.029978
SMILES
C1=CC(=C(C(=C1)OC(F)(F)F)O)C(=O)N
InChI
InChI=1S/C8H6F3NO3/c9-8(10,11)15-5-3-1-2-4(6(5)13)7(12)14/h1-3,13H,(H2,12,14)
InChIKey
ZJUDMXSNGMXGNQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
43.31
TPSA
72.55
LogP / Solubility
WLOGP
1.39
MLOGP
1.23
XLogP3
2.5
Consensus LogP
1.71
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.49
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)
-3.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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