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CAS 658701-97-4 Ethanone,1-(5-ethynyl-2-thienyl)- molecular structure lightbox
CAS RN: 658701-97-4

Ethanone,1-(5-ethynyl-2-thienyl)-

Product Availability

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4 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251230 1g In stock Shenzhen, Tianjin, Chengdu Inquiry
Batchno.20250818 250mg Out of stock Inquiry
Batchno.20260509 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
Batchno.20250609 5g Out of stock Inquiry
  • Product code: starshine_CAS658701-97-4
  • Purity/Analytical Methods: >99.0%
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658701-97-4 / 1-(5-ethynylthiophen-2-yl)ethanone

Standard CAS: 658701-97-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
658701-97-4
Multi CAS
No
Molecular Formula
C8H6OS
Molecular Weight
150.200000
Exact Mass
150.013936
InChI
InChI=1S/C8H6OS/c1-3-7-4-5-8(10-7)6(2)9/h1,4-5H,2H3
InChIKey
HPMWZCLCPNXGCU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
42.26
TPSA
17.07

LogP / Solubility

WLOGP
1.93
MLOGP
1.69
XLogP3
1.9
Consensus LogP
1.84
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.19
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.36
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)
-2.26

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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