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CAS 67237-51-8 2-ETHYNYL-PYRROLE molecular structure lightbox
CAS RN: 67237-51-8

2-ETHYNYL-PYRROLE

  • Product code: SSC-176925
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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 67237-51-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

67237-51-8 / 2-ethynyl-1H-pyrrole

Standard CAS: 67237-51-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
67237-51-8
Multi CAS
No
Molecular Formula
C6H5N
Molecular Weight
91.110000
Exact Mass
91.042199
InChI
InChI=1S/C6H5N/c1-2-6-4-3-5-7-6/h1,3-5,7H
InChIKey
IBHAUHPHCOMUJR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Aromatic heavy atom count
5
Rotatable bonds
1
H-bond donors
1
Molar refractivity
28.73
TPSA
15.79

LogP / Solubility

WLOGP
1
MLOGP
0.86
XLogP3
1
Consensus LogP
0.95
Log S (ESOL)
-1.56
Class (ESOL)
Soluble
Log S (Ali)
-1.03
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.08
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)
-2.57

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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