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CAS 57500-53-5 2-Thiophenecarboxaldehyde, 4-nitro- (6CI,7CI,9CI) molecular structure lightbox
CAS RN: 57500-53-5

2-Thiophenecarboxaldehyde, 4-nitro- (6CI,7CI,9CI)

  • Product code: SSC-165676
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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 57500-53-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

57500-53-5 / 4-nitrothiophene-2-carbaldehyde

Standard CAS: 57500-53-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
57500-53-5
Multi CAS
No
Molecular Formula
C5H3NO3S
Molecular Weight
157.150000
Exact Mass
156.983364
InChI
InChI=1S/C5H3NO3S/c7-2-5-1-4(3-10-5)6(8)9/h1-3H
InChIKey
YVNHJYYUGAEESI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
36.36
TPSA
60.21

LogP / Solubility

WLOGP
1.47
MLOGP
1.29
XLogP3
1.2
Consensus LogP
1.32
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-1.91
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.14
Class (SILICOS-IT)
Moderately 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)
-2.64

Drug-likeness / Medicinal Chemistry

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

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