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: 100g
- 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 |
|---|---|---|---|---|
| 100g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1224708-00-2 / 2-fluoro-4-methoxy-5-nitrobenzonitrile
Basic Information
CAS
1224708-00-2
Multi CAS
No
Molecular Formula
C8H5FN2O3
Molecular Weight
196.130000
Exact Mass
196.028420
SMILES
COC1=C(C=C(C(=C1)F)C#N)[N+](=O)[O-]
InChI
InChI=1S/C8H5FN2O3/c1-14-8-3-6(9)5(4-10)2-7(8)11(12)13/h2-3H,1H3
InChIKey
KEYANZYPFKFZGG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
44.32
TPSA
76.16
LogP / Solubility
WLOGP
1.61
MLOGP
1.42
XLogP3
1.5
Consensus LogP
1.51
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
Class (SILICOS-IT)
Moderately 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)
-2.77
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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