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: ≥98%
- 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 | ≥98% | 0 Out of Stock | Hong Kong | Inquiry |
960000-99-1 / 1-bromo-5-chloro-4-fluoro-2-nitrobenzene
Basic Information
CAS
960000-99-1
Multi CAS
No
Molecular Formula
C6H2BRCLFNO2
Molecular Weight
254.440000
Exact Mass
252.894150
InChI
InChI=1S/C6H2BrClFNO2/c7-3-1-4(8)5(9)2-6(3)10(11)12/h1-2H
InChIKey
KPAVKOUZDIGLJY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
45.76
TPSA
43.14
LogP / Solubility
WLOGP
3.15
MLOGP
2.78
XLogP3
3.6
Consensus LogP
3.18
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.05
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)
-2.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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