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CAS 39741-41-8 2-Acetyl-1-ethylpyrrole molecular structure lightbox
CAS RN: 39741-41-8

2-Acetyl-1-ethylpyrrole

  • Product code: SSC-147476
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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: 100g
  • 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 39741-41-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥97% 0 Out of Stock Beijing Inquiry

39741-41-8 / 1-(1-ethylpyrrol-2-yl)ethanone

Standard CAS: 39741-41-8 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
39741-41-8
Multi CAS
Yes
Molecular Formula
C8H11NO
Molecular Weight
137.180000
Exact Mass
137.084064
InChI
InChI=1S/C8H11NO/c1-3-9-6-4-5-8(9)7(2)10/h4-6H,3H2,1-2H3
InChIKey
HQADRFRTIALOCB-UHFFFAOYSA-N

Physical Properties

Boiling Point
209.00 to 211.00 °C. @ 760.00 mm Hg
Density
1.052-1.058
Physical Description
Liquid Colourless to yellowish liquid; Warm, nutty, ethereal aroma
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
40.11
TPSA
22

LogP / Solubility

WLOGP
1.71
MLOGP
1.5
XLogP3
1
Consensus LogP
1.4
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.92
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.21
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)
-2.34

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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