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CAS 83178-70-5 3-(5-OXO-2-THIOXO-IMIDAZOLIDIN-4-YL)-PROPIONIC ACID molecular structure lightbox
CAS RN: 83178-70-5

3-(5-OXO-2-THIOXO-IMIDAZOLIDIN-4-YL)-PROPIONIC ACID

  • Product code: SSC-191082
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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 83178-70-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

83178-70-5 / 3-(5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid

Standard CAS: 83178-70-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
83178-70-5
Multi CAS
Yes
Molecular Formula
C6H8N2O3S
Molecular Weight
188.210000
Exact Mass
188.025563
InChI
InChI=1S/C6H8N2O3S/c9-4(10)2-1-3-5(11)8-6(12)7-3/h3H,1-2H2,(H,9,10)(H2,7,8,11,12)
InChIKey
KUXWRHDAVRASKI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
44.53
TPSA
78.43

LogP / Solubility

WLOGP
-0.78
MLOGP
-0.68
XLogP3
-0.6
Consensus LogP
-0.69
Log S (ESOL)
-0.32
Class (ESOL)
Very soluble
Log S (Ali)
-0.54
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.6
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-4.42

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
2

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