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CAS 54466-88-5 (1H-INDOL-3-YLSULFANYL)-ACETIC ACID molecular structure lightbox
CAS RN: 54466-88-5

(1H-INDOL-3-YLSULFANYL)-ACETIC ACID

  • Product code: SSC-162165
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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 54466-88-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

54466-88-5 / 2-(1H-indol-3-ylsulfanyl)acetic acid

Standard CAS: 54466-88-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
54466-88-5
Multi CAS
Yes
Molecular Formula
C10H9NO2S
Molecular Weight
207.250000
Exact Mass
207.035400
InChI
InChI=1S/C10H9NO2S/c12-10(13)6-14-9-5-11-8-4-2-1-3-7(8)9/h1-5,11H,6H2,(H,12,13)
InChIKey
MVTHCDJJTYSGFW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
56.66
TPSA
53.09

LogP / Solubility

WLOGP
2.34
MLOGP
2.06
XLogP3
1.8
Consensus LogP
2.07
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.31
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.32

Drug-likeness / Medicinal Chemistry

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

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