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CAS 72652-34-7 1-(4-ACETYL-1H-PYRROL-2-YL)-2,2,2-TRICHLORO-1-ETHANONE molecular structure lightbox
CAS RN: 72652-34-7

1-(4-ACETYL-1H-PYRROL-2-YL)-2,2,2-TRICHLORO-1-ETHANONE

  • Product code: SSC-182152
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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: 5g
  • 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 72652-34-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

72652-34-7 / 1-(4-acetyl-1H-pyrrol-2-yl)-2,2,2-trichloroethanone

Standard CAS: 72652-34-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
72652-34-7
Multi CAS
No
Molecular Formula
C8H6CL3NO2
Molecular Weight
254.500000
Exact Mass
252.946412
InChI
InChI=1S/C8H6Cl3NO2/c1-4(13)5-2-6(12-3-5)7(14)8(9,10)11/h2-3,12H,1H3
InChIKey
OEXMOGNTZJXVPZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
55.42
TPSA
49.93

LogP / Solubility

WLOGP
2.77
MLOGP
2.44
XLogP3
2.3
Consensus LogP
2.5
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
Class (SILICOS-IT)
Poorly 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)
-2.31

Drug-likeness / Medicinal Chemistry

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

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