CAS RN: 213192-56-4
3-AMINO-3-(4-TRIFLUOROMETHOXY-PHENYL)-PROPIONIC ACID
- Product code: SSC-101795
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
213192-56-4 / 3-amino-3-[4-(trifluoromethoxy)phenyl]propanoic acid
Basic Information
CAS
213192-56-4
Multi CAS
No
Molecular Formula
C10H10F3NO3
Molecular Weight
249.190000
Exact Mass
249.061278
SMILES
C1=CC(=CC=C1C(CC(=O)O)N)OC(F)(F)F
InChI
InChI=1S/C10H10F3NO3/c11-10(12,13)17-7-3-1-6(2-4-7)8(14)5-9(15)16/h1-4,8H,5,14H2,(H,15,16)
InChIKey
CMNPXOOSNAGXEE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
52.31
TPSA
72.55
LogP / Solubility
WLOGP
2.06
MLOGP
1.82
XLogP3
-0.2
Consensus LogP
1.23
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.47
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)
-2.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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