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CAS 20608-91-7 METHYL 4-(3-THIENYL)BENZOATE molecular structure lightbox
CAS RN: 20608-91-7

METHYL 4-(3-THIENYL)BENZOATE

  • Product code: SSC-097177
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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 20608-91-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

20608-91-7 / methyl 4-thiophen-3-ylbenzoate

Standard CAS: 20608-91-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20608-91-7
Multi CAS
No
Molecular Formula
C12H10O2S
Molecular Weight
218.270000
Exact Mass
218.040151
SMILES
COC(=O)C1=CC=C(C=C1)C2=CSC=C2
InChI
InChI=1S/C12H10O2S/c1-14-12(13)10-4-2-9(3-5-10)11-6-7-15-8-11/h2-8H,1H3
InChIKey
NTBKCEONBLOPPY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
61.09
TPSA
26.3

LogP / Solubility

WLOGP
3.2
MLOGP
2.82
XLogP3
3.1
Consensus LogP
3.04
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.66
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
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)
-1.78

Drug-likeness / Medicinal Chemistry

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

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