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CAS 1354221-50-3 2-(1H-pyrrol-1-yl)pyridin-4-amine molecular structure lightbox
CAS RN: 1354221-50-3

2-(1H-pyrrol-1-yl)pyridin-4-amine

  • Product code: SSC-043727
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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 1354221-50-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1354221-50-3 / 2-pyrrol-1-ylpyridin-4-amine

Standard CAS: 1354221-50-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1354221-50-3
Multi CAS
No
Molecular Formula
C9H9N3
Molecular Weight
159.190000
Exact Mass
159.079647
SMILES
C1=CN(C=C1)C2=NC=CC(=C2)N
InChI
InChI=1S/C9H9N3/c10-8-3-4-11-9(7-8)12-5-1-2-6-12/h1-7H,(H2,10,11)
InChIKey
QXOYEYGFMRZLRI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.98
TPSA
43.84

LogP / Solubility

WLOGP
1.45
MLOGP
1.28
XLogP3
0.9
Consensus LogP
1.21
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.92
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.02
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)
-2.66

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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