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 | Beijing | Inquiry |
541539-79-1 / 5-(trifluoromethyl)-2,1,3-benzoxadiazole
Basic Information
CAS
541539-79-1
Multi CAS
No
Molecular Formula
C7F3H3N2O
Molecular Weight
188.110000
Exact Mass
188.019747
InChI
InChI=1S/C7H3F3N2O/c8-7(9,10)4-1-2-5-6(3-4)12-13-11-5/h1-3H
InChIKey
NPNSLWNYSKEJOT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.14
H-bond acceptors
3
Molar refractivity
36.81
TPSA
38.92
LogP / Solubility
WLOGP
2.24
MLOGP
1.97
XLogP3
2.1
Consensus LogP
2.1
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.74
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
-
-
(R,R)-[2-(4′-i-Propyloxazolin-2′-yl)ferrocenyl]diphenylphosphine, min. 97%
- CAS RN: 541540-70-9
- Product Code: SSC-161747
-
ethyl 3-(dibenzylaMino)-2,2-difluoropropanoate
- CAS RN: 541547-36-8
- Product Code: SSC-161748
-
Oxazole, 2-benzo[b]thien-2-yl-4,5-dihydro-4-(1-methylethyl)-, (4S)-
- CAS RN: 541549-94-4
- Product Code: SSC-161749
![CAS 541540-70-9 (R,R)-[2-(4′-i-Propyloxazolin-2′-yl)ferrocenyl]diphenylphosphine, min. 97% molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/541540-70-9.gif)
![CAS 541549-94-4 Oxazole, 2-benzo[b]thien-2-yl-4,5-dihydro-4-(1-methylethyl)-, (4S)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/541549-94-4.gif)