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: ＞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 |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
1598-42-1 / 2,4-dichloro-5-(trifluoromethoxy)aniline
Basic Information
CAS
1598-42-1
Multi CAS
No
Molecular Formula
C7H4Cl2F3NO
Molecular Weight
246.010000
Exact Mass
244.962204
SMILES
C1=C(C(=CC(=C1OC(F)(F)F)Cl)Cl)N
InChI
InChI=1S/C7H4Cl2F3NO/c8-3-1-4(9)6(2-5(3)13)14-7(10,11)12/h1-2H,13H2
InChIKey
BGCXRQYQQFADKX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
47.56
TPSA
35.25
LogP / Solubility
WLOGP
3.47
MLOGP
3.06
XLogP3
3.7
Consensus LogP
3.41
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.26
Class (SILICOS-IT)
Slightly 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)
-1.75
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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