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CAS 54796-47-3 METHYL 5-BROMO-4-METHYL-2-THIOPHENECARBOXYLATE molecular structure lightbox
CAS RN: 54796-47-3

METHYL 5-BROMO-4-METHYL-2-THIOPHENECARBOXYLATE

  • Product code: SSC-162625
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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 54796-47-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

54796-47-3 / methyl 5-bromo-4-methylthiophene-2-carboxylate

Standard CAS: 54796-47-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
54796-47-3
Multi CAS
No
Molecular Formula
C7H7BRO2S
Molecular Weight
235.100000
Exact Mass
233.935010
InChI
InChI=1S/C7H7BrO2S/c1-4-3-5(7(9)10-2)11-6(4)8/h3H,1-2H3
InChIKey
RJWZFHRMQRWEIH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
48.1
TPSA
26.3

LogP / Solubility

WLOGP
2.61
MLOGP
2.3
XLogP3
3.2
Consensus LogP
2.7
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.47
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)
-2.3

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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