CAS RN: 103900-77-2
Ethyl 4,6-dihydroxy-2-(trifluoromethyl)nicotinate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260109 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS103900-77-2
- Purity/Analytical Methods: >99.0%
103900-77-2 / ethyl 4-hydroxy-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate
ethyl 4,6-dihydroxy-2-(trifluoromethyl)nicotinate | MFCD09881353 | ethyl 4-hydroxy-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate
Basic Information
CAS
103900-77-2
Multi CAS
Yes
Molecular Formula
C9H8F3NO4
Molecular Weight
251.160000
Exact Mass
251.040542
SMILES
CCOC(=O)C1=C(NC(=O)C=C1O)C(F)(F)F
InChI
InChI=1S/C9H8F3NO4/c1-2-17-8(16)6-4(14)3-5(15)13-7(6)9(10,11)12/h3H,2H2,1H3,(H2,13,14,15)
InChIKey
QZEXFLHXHOIAAK-UHFFFAOYSA-N
Synonyms
ethyl 4,6-dihydroxy-2-(trifluoromethyl)nicotinate
MFCD09881353
ethyl 4-hydroxy-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate
ethyl 4,6-dihydroxy-2-(trifluoromethyl)pyridine-3-carboxylate
Ethyl4-hydroxy-6-oxo-2-(trifluoromethyl)-1h-pyridine-3-carboxylate
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
49.69
TPSA
79.39
LogP / Solubility
WLOGP
1.28
MLOGP
1.13
XLogP3
1
Consensus LogP
1.14
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.59
Class (SILICOS-IT)
Moderately 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)
-3.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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