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 | Hong Kong | Inquiry |
1052686-50-6 / 5-bromo-4-fluoro-2-nitroaniline
5-Bromo-4-fluoro-2-nitroaniline | MFCD21332915 | 5-Bromo-4-fluoro-2-nitro-phenylamine
Basic Information
CAS
1052686-50-6
Multi CAS
No
Molecular Formula
C6H4BrFN2O2
Molecular Weight
235.010000
Exact Mass
233.944020
SMILES
C1=C(C(=CC(=C1Br)F)[N+](=O)[O-])N
InChI
InChI=1S/C6H4BrFN2O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,9H2
InChIKey
CRBGRCCXVAWOCO-UHFFFAOYSA-N
Synonyms
5-Bromo-4-fluoro-2-nitroaniline
MFCD21332915
5-Bromo-4-fluoro-2-nitro-phenylamine
SCHEMBL1192875
DTXSID00736074
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
45.17
TPSA
69.16
LogP / Solubility
WLOGP
2.08
MLOGP
1.83
XLogP3
2.4
Consensus LogP
2.1
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
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)
-2.68
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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