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: 10g
- 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 |
|---|---|---|---|---|
| 10g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
400-65-7 / 1,2-dichloro-5-nitro-3-(trifluoromethyl)benzene
Basic Information
CAS
400-65-7
Multi CAS
No
Molecular Formula
C7H2CL2F3NO2
Molecular Weight
259.990000
Exact Mass
258.941468
InChI
InChI=1S/C7H2Cl2F3NO2/c8-5-2-3(13(14)15)1-4(6(5)9)7(10,11)12/h1-2H
InChIKey
DPOBIBPWXIPEHF-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
2
Molar refractivity
48.12
TPSA
43.14
LogP / Solubility
WLOGP
3.92
MLOGP
3.46
XLogP3
3.9
Consensus LogP
3.76
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.72
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.52
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
Customers Also Viewed
-
-
-
-
-
4-Amino-3-(Trifluoromethyl)Benzoic Acid 3-Trifluoromethyl-4-Aminobenzoic Acid
- CAS RN: 400-76-0
- Product Code: SSC-147854
-
