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CAS 81223-43-0 4-Fluoro-2-mercaptobenzoic acid molecular structure lightbox
CAS RN: 81223-43-0

4-Fluoro-2-mercaptobenzoic acid

  • Product code: SSC-189751
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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: 0.1g, 0.25g, 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 81223-43-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 0 Out of Stock Shanghai Inquiry
0.25g >95% 0 Out of Stock Beijing Inquiry
1g >95% 0 Out of Stock Hong Kong Inquiry

81223-43-0 / 4-fluoro-2-sulfanylbenzoic acid

Standard CAS: 81223-43-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
81223-43-0
Multi CAS
No
Molecular Formula
C7FH5O2S
Molecular Weight
172.180000
Exact Mass
171.999429
InChI
InChI=1S/C7H5FO2S/c8-4-1-2-5(7(9)10)6(11)3-4/h1-3,11H,(H,9,10)
InChIKey
CZRNYBPPRDZSEB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
40.61
TPSA
37.3

LogP / Solubility

WLOGP
1.81
MLOGP
1.59
XLogP3
2
Consensus LogP
1.8
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.28
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.4
Class (SILICOS-IT)
Moderately 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)
-2.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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