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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
654-94-4 / 5-chloro-2-(trifluoromethyl)benzamide
Basic Information
CAS
654-94-4
Multi CAS
No
Molecular Formula
C8H5CLF3NO
Molecular Weight
223.580000
Exact Mass
223.001176
InChI
InChI=1S/C8H5ClF3NO/c9-4-1-2-6(8(10,11)12)5(3-4)7(13)14/h1-3H,(H2,13,14)
InChIKey
GHXSHBPNICIQJS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
44.97
TPSA
43.09
LogP / Solubility
WLOGP
2.46
MLOGP
2.17
XLogP3
1.3
Consensus LogP
1.98
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.27
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)
-2.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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2,5-difluoroterephthalic acid
- CAS RN: 655-14-1
- Product Code: starshine_CAS655-14-1
- Purity/Analytical method: >99.0%
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