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CAS 21308-82-7 4-(thiophen-3-yl)pyridine molecular structure lightbox
CAS RN: 21308-82-7

4-(thiophen-3-yl)pyridine

  • Product code: SSC-101736
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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: 1g
  • 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 21308-82-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

21308-82-7 / 4-thiophen-3-ylpyridine

Standard CAS: 21308-82-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21308-82-7
Multi CAS
No
Molecular Formula
C9H7NS
Molecular Weight
161.230000
Exact Mass
161.029920
SMILES
C1=CN=CC=C1C2=CSC=C2
InChI
InChI=1S/C9H7NS/c1-4-10-5-2-8(1)9-3-6-11-7-9/h1-7H
InChIKey
HVPPTNADZDAEQR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
47.55
TPSA
12.89

LogP / Solubility

WLOGP
2.81
MLOGP
2.47
XLogP3
2.2
Consensus LogP
2.49
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.16
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.71

Drug-likeness / Medicinal Chemistry

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

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