CAS RN: 1831829-87-8
(S)-4-Benzyl-2-(4-(trifluoromethyl)pyridin-2-yl)-4,5-dihydrooxazole
Product Availability
Choose a grade to view its available package options.
3 package records1 with current stock1 grade group
- Product code: SSC-084752
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
1831829-87-8 / (4S)-4-benzyl-2-[4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole
Basic Information
CAS
1831829-87-8
Multi CAS
No
Molecular Formula
C16H13F3N2O
Molecular Weight
306.280000
Exact Mass
306.097998
SMILES
C1[C@@H](N=C(O1)C2=NC=CC(=C2)C(F)(F)F)CC3=CC=CC=C3
InChI
InChI=1S/C16H13F3N2O/c17-16(18,19)12-6-7-20-14(9-12)15-21-13(10-22-15)8-11-4-2-1-3-5-11/h1-7,9,13H,8,10H2/t13-/m0/s1
InChIKey
XRYUZAIXSTXRQH-ZDUSSCGKSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
75.66
TPSA
34.48
LogP / Solubility
WLOGP
3.49
MLOGP
3.08
XLogP3
3.6
Consensus LogP
3.39
Log S (ESOL)
-4.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.91
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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