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CAS 135490-84-5 1-Phenyl-2-(3-thienyl)ethane-1,2-dione molecular structure lightbox
CAS RN: 135490-84-5

1-Phenyl-2-(3-thienyl)ethane-1,2-dione

  • Product code: SSC-043903
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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 135490-84-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

135490-84-5 / 1-phenyl-2-thiophen-3-ylethane-1,2-dione

Standard CAS: 135490-84-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
135490-84-5
Multi CAS
No
Molecular Formula
C12H8O2S
Molecular Weight
216.260000
Exact Mass
216.024501
SMILES
C1=CC=C(C=C1)C(=O)C(=O)C2=CSC=C2
InChI
InChI=1S/C12H8O2S/c13-11(9-4-2-1-3-5-9)12(14)10-6-7-15-8-10/h1-8H
InChIKey
IVQIVGIXJNMZMZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
59.42
TPSA
34.14

LogP / Solubility

WLOGP
2.81
MLOGP
2.48
XLogP3
2.6
Consensus LogP
2.63
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
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)
-2.04

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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