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CAS 181705-88-4 5-(3-FLUOROPHENYL)NICOTINIC ACID molecular structure lightbox
CAS RN: 181705-88-4

5-(3-FLUOROPHENYL)NICOTINIC ACID

  • Product code: SSC-082560
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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: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 181705-88-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

181705-88-4 / 5-(3-fluorophenyl)pyridine-3-carboxylic acid

Standard CAS: 181705-88-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
181705-88-4
Multi CAS
No
Molecular Formula
C12H8FNO2
Molecular Weight
217.200000
Exact Mass
217.053907
SMILES
C1=CC(=CC(=C1)F)C2=CC(=CN=C2)C(=O)O
InChI
InChI=1S/C12H8FNO2/c13-11-3-1-2-8(5-11)9-4-10(12(15)16)7-14-6-9/h1-7H,(H,15,16)
InChIKey
JARUBMHXTMGGFA-UHFFFAOYSA-N

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
2.1
Consensus LogP
2.32
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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