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CAS 889108-48-9 5-ethynyl-1H-indole molecular structure lightbox
CAS RN: 889108-48-9

5-ethynyl-1H-indole

  • Product code: SSC-200627
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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 889108-48-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

889108-48-9 / 5-ethynyl-1H-indole

Standard CAS: 889108-48-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
889108-48-9
Multi CAS
No
Molecular Formula
C10H7N
Molecular Weight
141.170000
Exact Mass
141.057849
InChI
InChI=1S/C10H7N/c1-2-8-3-4-10-9(7-8)5-6-11-10/h1,3-7,11H
InChIKey
YVQWQKBEBCPNMH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond donors
1
Molar refractivity
46.23
TPSA
15.79

LogP / Solubility

WLOGP
2.15
MLOGP
1.88
XLogP3
2.6
Consensus LogP
2.21
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.36
Class (SILICOS-IT)
Moderately 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)
-2.06

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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