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CAS 854626-32-7 4,5-Dibromo-3-methylthiophene-2-carboxylic acid molecular structure lightbox
CAS RN: 854626-32-7

4,5-Dibromo-3-methylthiophene-2-carboxylic acid

  • Product code: SSC-193856
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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 854626-32-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

854626-32-7 / 4,5-dibromo-3-methylthiophene-2-carboxylic acid

Standard CAS: 854626-32-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
854626-32-7
Multi CAS
No
Molecular Formula
C6H4BR2O2S
Molecular Weight
299.970000
Exact Mass
299.827830
InChI
InChI=1S/C6H4Br2O2S/c1-2-3(7)5(8)11-4(2)6(9)10/h1H3,(H,9,10)
InChIKey
KUXNSSLEHIUORH-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
2
H-bond donors
1
Molar refractivity
51.42
TPSA
37.3

LogP / Solubility

WLOGP
3.28
MLOGP
2.9
XLogP3
3.5
Consensus LogP
3.23
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.45
Class (SILICOS-IT)
Slightly 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)
-2.22

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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