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CAS 19156-44-6 ethyl 4,5-diMethylthiophene-3-carboxylate molecular structure lightbox
CAS RN: 19156-44-6

ethyl 4,5-diMethylthiophene-3-carboxylate

  • Product code: SSC-089712
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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: 5g
  • 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 19156-44-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

19156-44-6 / ethyl 4,5-dimethylthiophene-3-carboxylate

Standard CAS: 19156-44-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19156-44-6
Multi CAS
No
Molecular Formula
C9H12O2S
Molecular Weight
184.260000
Exact Mass
184.055801
SMILES
CCOC(=O)C1=CSC(=C1C)C
InChI
InChI=1S/C9H12O2S/c1-4-11-9(10)8-5-12-7(3)6(8)2/h5H,4H2,1-3H3
InChIKey
WZFOUUFLVOFLGH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
49.75
TPSA
26.3

LogP / Solubility

WLOGP
2.54
MLOGP
2.23
XLogP3
2.6
Consensus LogP
2.46
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.21
Class (SILICOS-IT)
Poorly 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)
-2.04

Drug-likeness / Medicinal Chemistry

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

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