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CAS 4649-06-3 6-(4-OXO-2-THIOXO-THIAZOLIDIN-3-YL)-HEXANOIC ACID molecular structure lightbox
CAS RN: 4649-06-3

6-(4-OXO-2-THIOXO-THIAZOLIDIN-3-YL)-HEXANOIC ACID

  • Product code: SSC-153865
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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 4649-06-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

4649-06-3 / 6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanoic acid

Standard CAS: 4649-06-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
4649-06-3
Multi CAS
No
Molecular Formula
C9H13NO3S2
Molecular Weight
247.300000
Exact Mass
247.033686
InChI
InChI=1S/C9H13NO3S2/c11-7-6-15-9(14)10(7)5-3-1-2-4-8(12)13/h1-6H2,(H,12,13)
InChIKey
IRBFCXHIPZRVJO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.67
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
62.87
TPSA
57.61

LogP / Solubility

WLOGP
1.49
MLOGP
1.32
XLogP3
1.4
Consensus LogP
1.4
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.23
Class (SILICOS-IT)
Poorly 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)
-3.17

Drug-likeness / Medicinal Chemistry

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

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