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CAS 42943-68-0 (4-BROMO-2-METHYL-PHENYLSULFANYL)-ACETIC ACID molecular structure lightbox
CAS RN: 42943-68-0

(4-BROMO-2-METHYL-PHENYLSULFANYL)-ACETIC ACID

  • Product code: SSC-151237
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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 42943-68-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

42943-68-0 / 2-(4-bromo-2-methylphenyl)sulfanylacetic acid

Standard CAS: 42943-68-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
42943-68-0
Multi CAS
No
Molecular Formula
C9H9BRO2S
Molecular Weight
261.140000
Exact Mass
259.950660
InChI
InChI=1S/C9H9BrO2S/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
InChIKey
QHBXVUSHFQLTOB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
57.24
TPSA
37.3

LogP / Solubility

WLOGP
2.93
MLOGP
2.59
XLogP3
3.1
Consensus LogP
2.87
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.15
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)
-2.23

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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