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CAS 5408-08-2 ethyl 4-iodo-3,5-dimethyl-1H-pyrrole-2-carboxylate molecular structure lightbox
CAS RN: 5408-08-2

ethyl 4-iodo-3,5-dimethyl-1H-pyrrole-2-carboxylate

  • Product code: SSC-161618
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 5408-08-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 5 In Stock Shenzhen Inquiry
0.25g ≥95% 5 In Stock Hong Kong Inquiry
1g ≥95% 5 In Stock Shanghai Inquiry
5g ≥95% 5 In Stock Beijing Inquiry

5408-08-2 / ethyl 4-iodo-3,5-dimethyl-1H-pyrrole-2-carboxylate

Standard CAS: 5408-08-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5408-08-2
Multi CAS
Yes
Molecular Formula
C9H12InO2
Molecular Weight
293.100000
Exact Mass
292.991280
InChI
InChI=1S/C9H12INO2/c1-4-13-9(12)8-5(2)7(10)6(3)11-8/h11H,4H2,1-3H3
InChIKey
IYNPYGLPQFVPSC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
58.94
TPSA
42.09

LogP / Solubility

WLOGP
2.41
MLOGP
2.13
XLogP3
2.7
Consensus LogP
2.41
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
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)
-2.79

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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