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CAS 116241-59-9 Ethyl 6-Fluoro-Nicotinate molecular structure lightbox
CAS RN: 116241-59-9

Ethyl 6-Fluoro-Nicotinate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250330 250mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS116241-59-9
  • Purity/Analytical Methods: >99.0%
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116241-59-9 / ethyl 6-fluoropyridine-3-carboxylate

Ethyl 6-fluoropyridine-3-carboxylate | DTXSID80558615 | RefChem:344563

Standard CAS: 116241-59-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
116241-59-9
Multi CAS
No
Molecular Formula
C8H8FNO2
Molecular Weight
169.150000
Exact Mass
169.053907
SMILES
CCOC(=O)C1=CN=C(C=C1)F
InChI
InChI=1S/C8H8FNO2/c1-2-12-8(11)6-3-4-7(9)10-5-6/h3-5H,2H2,1H3
InChIKey
SWIMQDNPJDCTLE-UHFFFAOYSA-N
Synonyms
Ethyl 6-fluoropyridine-3-carboxylate DTXSID80558615 RefChem:344563 DTXCID50509396 Ethyl 6-fluoronicotinate

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
40.15
TPSA
39.19

LogP / Solubility

WLOGP
1.4
MLOGP
1.23
XLogP3
1.8
Consensus LogP
1.48
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.96
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.16
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)
-2.76

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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