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CAS 1158763-55-3 5-(3-fluorophenyl)picolinic acid molecular structure lightbox
CAS RN: 1158763-55-3

5-(3-fluorophenyl)picolinic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260109 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1158763-55-3
  • Purity/Analytical Methods: >99.0%
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1158763-55-3 / 5-(3-fluorophenyl)pyridine-2-carboxylic acid

5-(3-Fluorophenyl)picolinic acid | 5-(3-fluorophenyl)pyridine-2-carboxylic acid | 2-Pyridinecarboxylic acid, 5-(3-fluorophenyl)-

Standard CAS: 1158763-55-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1158763-55-3
Multi CAS
No
Molecular Formula
C12H8FNO2
Molecular Weight
217.200000
Exact Mass
217.053907
SMILES
C1=CC(=CC(=C1)F)C2=CN=C(C=C2)C(=O)O
InChI
InChI=1S/C12H8FNO2/c13-10-3-1-2-8(6-10)9-4-5-11(12(15)16)14-7-9/h1-7H,(H,15,16)
InChIKey
JJDSMZVLNUOPNZ-UHFFFAOYSA-N
Synonyms
5-(3-Fluorophenyl)picolinic acid 5-(3-fluorophenyl)pyridine-2-carboxylic acid 2-Pyridinecarboxylic acid, 5-(3-fluorophenyl)- MFCD12406462 5-(3-Fluorophenyl)picolinicacid

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
56.59
TPSA
50.19

LogP / Solubility

WLOGP
2.59
MLOGP
2.28
XLogP3
2.4
Consensus LogP
2.42
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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