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CAS 72652-33-6 4-IODO-2-(TRICHLOROACETYL)PYRROLE molecular structure lightbox
CAS RN: 72652-33-6

4-IODO-2-(TRICHLOROACETYL)PYRROLE

  • Product code: SSC-182151
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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 72652-33-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

72652-33-6 / 2,2,2-trichloro-1-(4-iodo-1H-pyrrol-2-yl)ethanone

Standard CAS: 72652-33-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
72652-33-6
Multi CAS
No
Molecular Formula
C6H3CL3INO
Molecular Weight
338.400000
Exact Mass
336.832490
InChI
InChI=1S/C6H3Cl3INO/c7-6(8,9)5(12)4-1-3(10)2-11-4/h1-2,11H
InChIKey
PAVKKFAIAQPCRG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
58.13
TPSA
32.86

LogP / Solubility

WLOGP
3.17
MLOGP
2.81
XLogP3
3.2
Consensus LogP
3.06
Log S (ESOL)
-4.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.61
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.53

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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