Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
261951-91-1 / 2-methyl-4-(trifluoromethoxy)benzoic acid
Basic Information
CAS
261951-91-1
Multi CAS
No
Molecular Formula
C9H7F3O3
Molecular Weight
220.140000
Exact Mass
220.034729
SMILES
CC1=C(C=CC(=C1)OC(F)(F)F)C(=O)O
InChI
InChI=1S/C9H7F3O3/c1-5-4-6(15-9(10,11)12)2-3-7(5)8(13)14/h2-4H,1H3,(H,13,14)
InChIKey
GINWJGHZNRKJEK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
44.82
TPSA
46.53
LogP / Solubility
WLOGP
2.59
MLOGP
2.28
XLogP3
3
Consensus LogP
2.62
Log S (ESOL)
-3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
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)
-2.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
