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: ≥95%
- 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 | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1850312-96-7 / 2-amino-5-fluoro-4-nitrophenol
Basic Information
CAS
1850312-96-7
Multi CAS
No
Molecular Formula
C6H5FN2O3
Molecular Weight
172.110000
Exact Mass
172.028420
SMILES
C1=C(C(=CC(=C1[N+](=O)[O-])F)O)N
InChI
InChI=1S/C6H5FN2O3/c7-3-1-6(10)4(8)2-5(3)9(11)12/h1-2,10H,8H2
InChIKey
FXJPJHWARSJNGF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
39.13
TPSA
89.39
LogP / Solubility
WLOGP
1.02
MLOGP
0.9
XLogP3
0.8
Consensus LogP
0.91
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-1.71
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.75
Class (SILICOS-IT)
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)
-3.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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