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CAS 2090967-58-9 Methyl 5-bromo-4-chlorothiophene-2-carboxylate molecular structure lightbox
CAS RN: 2090967-58-9

Methyl 5-bromo-4-chlorothiophene-2-carboxylate

  • Product code: SSC-098623
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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: ＞97%
  • 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 2090967-58-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

2090967-58-9 / methyl 5-bromo-4-chlorothiophene-2-carboxylate

Standard CAS: 2090967-58-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2090967-58-9
Multi CAS
No
Molecular Formula
C6H4BrClO2S
Molecular Weight
255.520000
Exact Mass
253.880390
SMILES
COC(=O)C1=CC(=C(S1)Br)Cl
InChI
InChI=1S/C6H4BrClO2S/c1-10-6(9)4-2-3(8)5(7)11-4/h2H,1H3
InChIKey
VLVUUBLIWLTTFA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
48.37
TPSA
26.3

LogP / Solubility

WLOGP
2.95
MLOGP
2.6
XLogP3
3.4
Consensus LogP
2.98
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
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)
-2.18

Drug-likeness / Medicinal Chemistry

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

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