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CAS 18623-60-4 4-(4-OXO-2-THIOXO-THIAZOLIDIN-3-YL)-BUTYRIC ACID molecular structure lightbox
CAS RN: 18623-60-4

4-(4-OXO-2-THIOXO-THIAZOLIDIN-3-YL)-BUTYRIC ACID

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Batchno.20260626 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS18623-60-4
  • Purity/Analytical Methods: >99.0%
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18623-60-4 / 4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid

Standard CAS: 18623-60-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
18623-60-4
Multi CAS
No
Molecular Formula
C7H9NO3S2
Molecular Weight
219.300000
Exact Mass
219.002386
SMILES
C1C(=O)N(C(=S)S1)CCCC(=O)O
InChI
InChI=1S/C7H9NO3S2/c9-5-4-13-7(12)8(5)3-1-2-6(10)11/h1-4H2,(H,10,11)
InChIKey
KCDHBLVYRSYUBV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.57
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
53.64
TPSA
57.61

LogP / Solubility

WLOGP
0.71
MLOGP
0.63
XLogP3
0.7
Consensus LogP
0.68
Log S (ESOL)
-1.38
Class (ESOL)
Soluble
Log S (Ali)
-1.87
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.16
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)
-3.55

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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