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CAS 1171918-85-6 Methyl 5-chloro-6-fluoronicotinate molecular structure lightbox
CAS RN: 1171918-85-6

Methyl 5-chloro-6-fluoronicotinate

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250605 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1171918-85-6
  • Purity/Analytical Methods: >99.0%
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1171918-85-6 / methyl 5-chloro-6-fluoropyridine-3-carboxylate

methyl 5-chloro-6-fluoronicotinate | methyl 5-chloro-6-fluoropyridine-3-carboxylate | MFCD12498696

Standard CAS: 1171918-85-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1171918-85-6
Multi CAS
No
Molecular Formula
C7H5ClFNO2
Molecular Weight
189.570000
Exact Mass
188.999284
SMILES
COC(=O)C1=CC(=C(N=C1)F)Cl
InChI
InChI=1S/C7H5ClFNO2/c1-12-7(11)4-2-5(8)6(9)10-3-4/h2-3H,1H3
InChIKey
CBLBXPUJKGKFPQ-UHFFFAOYSA-N
Synonyms
methyl 5-chloro-6-fluoronicotinate methyl 5-chloro-6-fluoropyridine-3-carboxylate MFCD12498696 3-Pyridinecarboxylic acid, 5-chloro-6-fluoro-, methyl ester Methyl5-chloro-6-fluoronicotinate

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
40.54
TPSA
39.19

LogP / Solubility

WLOGP
1.66
MLOGP
1.46
XLogP3
1.8
Consensus LogP
1.64
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
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)
-2.7

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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