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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1479-96-5 / 5-fluoropyridine-2,3-dicarboxylic acid
Basic Information
CAS
1479-96-5
Multi CAS
No
Molecular Formula
C7H4FNO4
Molecular Weight
185.110000
Exact Mass
185.012436
SMILES
C1=C(C=NC(=C1C(=O)O)C(=O)O)F
InChI
InChI=1S/C7H4FNO4/c8-3-1-4(6(10)11)5(7(12)13)9-2-3/h1-2H,(H,10,11)(H,12,13)
InChIKey
PYSLFGOXLSPBSX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
38.11
TPSA
87.49
LogP / Solubility
WLOGP
0.62
MLOGP
0.54
XLogP3
0.3
Consensus LogP
0.49
Log S (ESOL)
-1.59
Class (ESOL)
Soluble
Log S (Ali)
-1.52
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.62
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)
-3.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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- Purity/Analytical method: >99.0%
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