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CAS 1628447-64-2 4,5-dibromo-3-fluorothiophene-2-carboxylic acid molecular structure lightbox
CAS RN: 1628447-64-2

4,5-dibromo-3-fluorothiophene-2-carboxylic acid

  • Product code: SSC-070276
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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: 0.25g
  • 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 1628447-64-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Hong Kong Inquiry

1628447-64-2 / 4,5-dibromo-3-fluorothiophene-2-carboxylic acid

Standard CAS: 1628447-64-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1628447-64-2
Multi CAS
No
Molecular Formula
C5HBr2FO2S
Molecular Weight
303.930000
Exact Mass
303.802750
SMILES
C1(=C(SC(=C1Br)Br)C(=O)O)F
InChI
InChI=1S/C5HBr2FO2S/c6-1-2(8)3(5(9)10)11-4(1)7/h(H,9,10)
InChIKey
JAARIXSMRWKNFX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.64
TPSA
37.3

LogP / Solubility

WLOGP
3.11
MLOGP
2.75
XLogP3
3.3
Consensus LogP
3.05
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.34
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.37

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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