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CAS 69022-70-4 3-Pyridyl(2-propynyl) ether molecular structure lightbox
CAS RN: 69022-70-4

3-Pyridyl(2-propynyl) ether

  • Product code: SSC-178649
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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: ＞97%
  • 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 69022-70-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

69022-70-4 / 3-prop-2-ynoxypyridine

Standard CAS: 69022-70-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
69022-70-4
Multi CAS
No
Molecular Formula
C8H7NO
Molecular Weight
133.150000
Exact Mass
133.052764
SMILES
C#CCOC1=CN=CC=C1
InChI
InChI=1S/C8H7NO/c1-2-6-10-8-4-3-5-9-7-8/h1,3-5,7H,6H2
InChIKey
MTUGIDMNLBLLAB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
38.57
TPSA
22.12

LogP / Solubility

WLOGP
1.09
MLOGP
0.95
XLogP3
1.1
Consensus LogP
1.05
Log S (ESOL)
-1.67
Class (ESOL)
Soluble
Log S (Ali)
-1.44
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.67
Class (SILICOS-IT)
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)
-2.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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