CAS RN: 721-22-2
2-(3-(trifluoroMethyl)phenyl)cyclopropanecarboxylic 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.20251011 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS721-22-2
- Purity/Analytical Methods: >99.0%
721-22-2 / 2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
Basic Information
CAS
721-22-2
Multi CAS
No
Molecular Formula
C11F3H9O2
Molecular Weight
230.180000
Exact Mass
230.055464
InChI
InChI=1S/C11H9F3O2/c12-11(13,14)7-3-1-2-6(4-7)8-5-9(8)10(15)16/h1-4,8-9H,5H2,(H,15,16)
InChIKey
IBXCFDILOTYDLI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
49.93
TPSA
37.3
LogP / Solubility
WLOGP
2.89
MLOGP
2.55
XLogP3
2.5
Consensus LogP
2.65
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
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)
-2.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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- Product Code: SSC-181644
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