CAS RN: 2454397-74-9
3-Pyridinecarboxylic acid, 4-amino-6-chloro-5-fluoro-, ethyl ester
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250721 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: SSC-119252
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: 0.25g, 1g, 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.
2454397-74-9 / ethyl 4-amino-6-chloro-5-fluoropyridine-3-carboxylate
Basic Information
CAS
2454397-74-9
Multi CAS
No
Molecular Formula
C8H8ClFN2O2
Molecular Weight
218.610000
Exact Mass
218.025833
SMILES
CCOC(=O)C1=CN=C(C(=C1N)F)Cl
InChI
InChI=1S/C8H8ClFN2O2/c1-2-14-8(13)4-3-12-7(9)5(10)6(4)11/h3H,2H2,1H3,(H2,11,12)
InChIKey
BYIJYBRHUZZBLR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
49.57
TPSA
65.21
LogP / Solubility
WLOGP
1.63
MLOGP
1.44
XLogP3
2
Consensus LogP
1.69
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.68
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)
-2.89
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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