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CAS 127191-99-5 (Z)-3-hydroxy-1,3-bis(2-thienyl)-2-propen-1-one molecular structure lightbox
CAS RN: 127191-99-5

(Z)-3-hydroxy-1,3-bis(2-thienyl)-2-propen-1-one

  • Product code: SSC-034687
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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 127191-99-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

127191-99-5 / (Z)-3-hydroxy-1,3-dithiophen-2-ylprop-2-en-1-one

Standard CAS: 127191-99-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
127191-99-5
Multi CAS
No
Molecular Formula
C11H8O2S2
Molecular Weight
236.300000
Exact Mass
235.996572
SMILES
C1=CSC(=C1)/C(=C/C(=O)C2=CC=CS2)/O
InChI
InChI=1S/C11H8O2S2/c12-8(10-3-1-5-14-10)7-9(13)11-4-2-6-15-11/h1-7,12H/b8-7-
InChIKey
LSZVMHRIKBGPFO-FPLPWBNLSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
10
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
63.57
TPSA
37.3

LogP / Solubility

WLOGP
3.59
MLOGP
3.16
XLogP3
3.4
Consensus LogP
3.38
Log S (ESOL)
-3.86
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.54
Class (SILICOS-IT)
Slightly 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)
-1.61

Drug-likeness / Medicinal Chemistry

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

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