![CAS 1228550-57-9 (3S)-5-(TRIFLUOROMETHOXY)-2,3-DIHYDROBENZO[B]FURAN-3-YLAMINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1228550-57-9.gif)
CAS RN: 1228550-57-9
(3S)-5-(TRIFLUOROMETHOXY)-2,3-DIHYDROBENZO[B]FURAN-3-YLAMINE
- Product code: SSC-026414
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 | Shanghai | Inquiry |
1228550-57-9 / (3S)-5-(trifluoromethoxy)-2,3-dihydro-1-benzofuran-3-amine
Basic Information
CAS
1228550-57-9
Multi CAS
No
Molecular Formula
C9H8F3NO2
Molecular Weight
219.160000
Exact Mass
219.050713
SMILES
C1[C@H](C2=C(O1)C=CC(=C2)OC(F)(F)F)N
InChI
InChI=1S/C9H8F3NO2/c10-9(11,12)15-5-1-2-8-6(3-5)7(13)4-14-8/h1-3,7H,4,13H2/t7-/m1/s1
InChIKey
ZDVWVQNLYWQEOU-SSDOTTSWSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
45.55
TPSA
44.48
LogP / Solubility
WLOGP
1.98
MLOGP
1.74
XLogP3
1.7
Consensus LogP
1.81
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
Class (SILICOS-IT)
Moderately 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)
-2.65
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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