CAS RN: 1214345-81-9
Ethyl 5-chloro-2-fluoronicotinate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251121 | 100mg / 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1214345-81-9
- Purity/Analytical Methods: >99.0%
1214345-81-9 / ethyl 5-chloro-2-fluoropyridine-3-carboxylate
Basic Information
CAS
1214345-81-9
Multi CAS
No
Molecular Formula
C8H7ClFNO2
Molecular Weight
203.600000
Exact Mass
203.014934
SMILES
CCOC(=O)C1=C(N=CC(=C1)Cl)F
InChI
InChI=1S/C8H7ClFNO2/c1-2-13-8(12)6-3-5(9)4-11-7(6)10/h3-4H,2H2,1H3
InChIKey
LBTWDGIYZVPNNN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
45.16
TPSA
39.19
LogP / Solubility
WLOGP
2.05
MLOGP
1.81
XLogP3
2.1
Consensus LogP
1.99
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
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)
-2.51
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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