CAS RN: 1261620-38-5
Ethyl 2-hydroxy-5-(trifluoromethyl)benzoate
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS1261620-38-5
- Purity/Analytical Methods: >99.0%
1261620-38-5 / ethyl 2-hydroxy-5-(trifluoromethyl)benzoate
Basic Information
CAS
1261620-38-5
Multi CAS
No
Molecular Formula
C10H9F3O3
Molecular Weight
234.170000
Exact Mass
234.050379
SMILES
CCOC(=O)C1=C(C=CC(=C1)C(F)(F)F)O
InChI
InChI=1S/C10H9F3O3/c1-2-16-9(15)7-5-6(10(11,12)13)3-4-8(7)14/h3-5,14H,2H2,1H3
InChIKey
FUFAQSXOEJFNGD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.07
TPSA
46.53
LogP / Solubility
WLOGP
2.59
MLOGP
2.28
XLogP3
3.8
Consensus LogP
2.89
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
Class (SILICOS-IT)
Poorly 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)
-2.31
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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- Product Code: starshine_CAS1261627-31-9
- Purity/Analytical method: >99.0%
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