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: ＞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 |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
400-67-9 / 2-chloro-4-nitro-6-(trifluoromethyl)aniline
Basic Information
CAS
400-67-9
Multi CAS
Yes
Molecular Formula
C7H4CLF3N2O2
Molecular Weight
240.570000
Exact Mass
239.991340
InChI
InChI=1S/C7H4ClF3N2O2/c8-5-2-3(13(14)15)1-4(6(5)12)7(9,10)11/h1-2H,12H2
InChIKey
MFJODFSUXHFZJR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.52
TPSA
69.16
LogP / Solubility
WLOGP
2.85
MLOGP
2.51
XLogP3
2.6
Consensus LogP
2.65
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
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)
-2.16
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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4-Amino-3-(Trifluoromethyl)Benzoic Acid 3-Trifluoromethyl-4-Aminobenzoic Acid
- CAS RN: 400-76-0
- Product Code: SSC-147854
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