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: 25g
- 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 |
|---|---|---|---|---|
| 25g | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
2339-78-8 / 1,2-dichloro-4-fluoro-5-nitrobenzene
Basic Information
CAS
2339-78-8
Multi CAS
No
Molecular Formula
C6H2Cl2FNO2
Molecular Weight
209.990000
Exact Mass
208.944662
SMILES
C1=C(C(=CC(=C1Cl)Cl)F)[N+](=O)[O-]
InChI
InChI=1S/C6H2Cl2FNO2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H
InChIKey
FXOCDIKCKFOUDE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
43.07
TPSA
43.14
LogP / Solubility
WLOGP
3.04
MLOGP
2.68
XLogP3
3
Consensus LogP
2.91
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.67
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)
-1.84
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
