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CAS 423753-42-8 2,5-DIMETHYL-1-(3-NITROPHENYL)-1H-PYRROLE-3-CARBALDEHYDE molecular structure lightbox
CAS RN: 423753-42-8

2,5-DIMETHYL-1-(3-NITROPHENYL)-1H-PYRROLE-3-CARBALDEHYDE

  • Product code: SSC-150687
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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 423753-42-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

423753-42-8 / 2,5-dimethyl-1-(3-nitrophenyl)pyrrole-3-carbaldehyde

Standard CAS: 423753-42-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
423753-42-8
Multi CAS
No
Molecular Formula
C13H12N2O3
Molecular Weight
244.250000
Exact Mass
244.084792
InChI
InChI=1S/C13H12N2O3/c1-9-6-11(8-16)10(2)14(9)12-4-3-5-13(7-12)15(17)18/h3-8H,1-2H3
InChIKey
VPEWMYSPADRRBT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.15
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
67.28
TPSA
65.14

LogP / Solubility

WLOGP
2.81
MLOGP
2.48
XLogP3
2.4
Consensus LogP
2.56
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.21

Drug-likeness / Medicinal Chemistry

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

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