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CAS 221103-69-1 2-Thiophenecarboxaldehyde, 3-ethynyl- (9CI) molecular structure lightbox
CAS RN: 221103-69-1

2-Thiophenecarboxaldehyde, 3-ethynyl- (9CI)

  • Product code: SSC-106365
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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: ＞97%
  • 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 221103-69-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

221103-69-1 / 3-ethynylthiophene-2-carbaldehyde

Standard CAS: 221103-69-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
221103-69-1
Multi CAS
No
Molecular Formula
C7H4OS
Molecular Weight
136.170000
Exact Mass
135.998286
SMILES
C#CC1=C(SC=C1)C=O
InChI
InChI=1S/C7H4OS/c1-2-6-3-4-9-7(6)5-8/h1,3-5H
InChIKey
HYCZIFAHGJJTGL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
37.64
TPSA
17.07

LogP / Solubility

WLOGP
1.54
MLOGP
1.35
XLogP3
1.6
Consensus LogP
1.5
Log S (ESOL)
-2
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.79
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.94
Class (SILICOS-IT)
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)
-2.46

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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