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 |
96783-80-1 / 1-methyl-3-nitro-5-(trifluoromethyl)benzene
Basic Information
CAS
96783-80-1
Multi CAS
No
Molecular Formula
C8F3H6NO2
Molecular Weight
205.130000
Exact Mass
205.035063
InChI
InChI=1S/C8H6F3NO2/c1-5-2-6(8(9,10)11)4-7(3-5)12(13)14/h2-4H,1H3
InChIKey
AVWBWIZTGVJIKB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
42.84
TPSA
43.14
LogP / Solubility
WLOGP
2.92
MLOGP
2.57
XLogP3
3
Consensus LogP
2.83
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
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)
-1.9
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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12-(7-NITROBENZOFURAZAN-4-YLAMINO)DODECANOIC ACID
- CAS RN: 96801-39-7
- Product Code: starshine_CAS96801-39-7
- Purity/Analytical method: >99.0%
![CAS 96789-80-9 (S)-1-[3-(TRIFLUOROMETHYL)PHENYL]ETHANOL molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/96789-80-9.gif)
