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 | Hong Kong | Inquiry |
13451-80-4 / 5-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione
Basic Information
CAS
13451-80-4
Multi CAS
No
Molecular Formula
C8H4F3NOS
Molecular Weight
219.190000
Exact Mass
218.996569
SMILES
C1=CC2=C(C=C1C(F)(F)F)NC(=S)O2
InChI
InChI=1S/C8H4F3NOS/c9-8(10,11)4-1-2-6-5(3-4)12-7(14)13-6/h1-3H,(H,12,14)
InChIKey
MBQRNNRGEFJOFN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.12
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.4
TPSA
28.93
LogP / Solubility
WLOGP
3.51
MLOGP
3.09
XLogP3
2.6
Consensus LogP
3.07
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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LEAD(II) PERCHLORATE TRIHYDRATE
- CAS RN: 13453-62-8
- Product Code: starshine_CAS13453-62-8
- Purity/Analytical method: >99.0%
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