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CAS 850074-81-6 ETHYL 5-(4-FORMYLPHENYL)-2-THIOPHENECARBOXYLATE molecular structure lightbox
CAS RN: 850074-81-6

ETHYL 5-(4-FORMYLPHENYL)-2-THIOPHENECARBOXYLATE

  • Product code: SSC-192862
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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 850074-81-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

850074-81-6 / ethyl 5-(4-formylphenyl)thiophene-2-carboxylate

Standard CAS: 850074-81-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
850074-81-6
Multi CAS
No
Molecular Formula
C14H12O3S
Molecular Weight
260.310000
Exact Mass
260.050715
InChI
InChI=1S/C14H12O3S/c1-2-17-14(16)13-8-7-12(18-13)11-5-3-10(9-15)4-6-11/h3-9H,2H2,1H3
InChIKey
FLDQOSNQMGRVAL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
71.1
TPSA
43.37

LogP / Solubility

WLOGP
3.4
MLOGP
3
XLogP3
3.3
Consensus LogP
3.23
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.66
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)
-1.89

Drug-likeness / Medicinal Chemistry

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

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