CAS RN: 886501-02-6
4-CHLORO-3-(TRIFLUOROMETHOXY)PHENYLACETIC ACID
- Product code: SSC-200039
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
886501-02-6 / 2-[4-chloro-3-(trifluoromethoxy)phenyl]acetic acid
Basic Information
CAS
886501-02-6
Multi CAS
No
Molecular Formula
C9H6CLF3O3
Molecular Weight
254.590000
Exact Mass
253.995756
InChI
InChI=1S/C9H6ClF3O3/c10-6-2-1-5(4-8(14)15)3-7(6)16-9(11,12)13/h1-3H,4H2,(H,14,15)
InChIKey
JLISEZFNOVSYFN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.47
TPSA
46.53
LogP / Solubility
WLOGP
2.87
MLOGP
2.53
XLogP3
3
Consensus LogP
2.8
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.05
Class (SILICOS-IT)
Slightly 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)
-2.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
-
-
-
4-BROMO-5-CHLORO-2-METHYLPHENYL ISOTHIOCYANATE
- CAS RN: 886501-19-5
- Product Code: SSC-200045
-
