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CAS 731776-56-0 [[(2-BROMO-4,6-DIFLUOROPHENYL)SULFONYL]AMINO]ACETIC ACID molecular structure lightbox
CAS RN: 731776-56-0

[[(2-BROMO-4,6-DIFLUOROPHENYL)SULFONYL]AMINO]ACETIC ACID

  • Product code: SSC-182629
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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 731776-56-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

731776-56-0 / 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]acetic acid

Standard CAS: 731776-56-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
731776-56-0
Multi CAS
No
Molecular Formula
BC8H6NO4Rf2S
Molecular Weight
330.110000
Exact Mass
328.916900
InChI
InChI=1S/C8H6BrF2NO4S/c9-5-1-4(10)2-6(11)8(5)17(15,16)12-3-7(13)14/h1-2,12H,3H2,(H,13,14)
InChIKey
ZQCWRKUFGZPDDN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
56.88
TPSA
83.47

LogP / Solubility

WLOGP
1.09
MLOGP
0.97
XLogP3
1.4
Consensus LogP
1.15
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.96

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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