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CAS 18818-30-9 1-(4-Methyl-1H-pyrrol-3-yl)ethanone molecular structure lightbox
CAS RN: 18818-30-9

1-(4-Methyl-1H-pyrrol-3-yl)ethanone

  • Product code: SSC-087530
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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 18818-30-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥ 95% 0 Out of Stock Shenzhen Inquiry

18818-30-9 / 1-(4-methyl-1H-pyrrol-3-yl)ethanone

Standard CAS: 18818-30-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
18818-30-9
Multi CAS
No
Molecular Formula
C7H9NO
Molecular Weight
123.150000
Exact Mass
123.068414
SMILES
CC1=CNC=C1C(=O)C
InChI
InChI=1S/C7H9NO/c1-5-3-8-4-7(5)6(2)9/h3-4,8H,1-2H3
InChIKey
CBTWAEGIWMBHTC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
35.53
TPSA
32.86

LogP / Solubility

WLOGP
1.53
MLOGP
1.33
XLogP3
0.8
Consensus LogP
1.22
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-1.67
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.85
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)
-2.39

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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