CAS RN: 174011-58-6
6-trifluoromethoxychromone-2-carboxylic acid
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.20260505 | 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS174011-58-6
- Purity/Analytical Methods: >99.0%
174011-58-6 / 4-oxo-6-(trifluoromethoxy)chromene-2-carboxylic acid
Basic Information
CAS
174011-58-6
Multi CAS
No
Molecular Formula
C11H5F3O5
Molecular Weight
274.150000
Exact Mass
274.008908
SMILES
C1=CC2=C(C=C1OC(F)(F)F)C(=O)C=C(O2)C(=O)O
InChI
InChI=1S/C11H5F3O5/c12-11(13,14)19-5-1-2-8-6(3-5)7(15)4-9(18-8)10(16)17/h1-4H,(H,16,17)
InChIKey
OPSSGAQQBKUUGE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
56.13
TPSA
76.74
LogP / Solubility
WLOGP
2.39
MLOGP
2.11
XLogP3
2.8
Consensus LogP
2.43
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.67
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.7
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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