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CAS 1417567-47-5 [2-(1H-Pyrrolo[2,3-b]pyridin-3-yl)ethyl]amine hydrochloride molecular structure lightbox
CAS RN: 1417567-47-5

[2-(1H-Pyrrolo[2,3-b]pyridin-3-yl)ethyl]amine hydrochloride

  • Product code: SSC-052389
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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: 0.25g
  • 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 1417567-47-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

1417567-47-5 / 2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanamine;hydrochloride

Standard CAS: 1417567-47-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1417567-47-5
Multi CAS
No
Molecular Formula
C9H12ClN3
Molecular Weight
197.660000
Exact Mass
197.071975
SMILES
C1=CC2=C(NC=C2CCN)N=C1.Cl
InChI
InChI=1S/C9H11N3.ClH/c10-4-3-7-6-12-9-8(7)2-1-5-11-9;/h1-2,5-6H,3-4,10H2,(H,11,12);1H
InChIKey
YDWZKEHKMKTKIX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
56.1
TPSA
54.7

LogP / Solubility

WLOGP
1.49
MLOGP
1.31
XLogP3
1.49
Consensus LogP
1.43
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.25
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.42
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)
-2.87

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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