CAS RN: 147878-93-1
3-Isothiazolidinecarboxylicacid,1,1-dioxide,(3S)-(9CI)
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS147878-93-1
- Purity/Analytical Methods: >99.0%
147878-93-1 / (3S)-1,1-dioxo-1,2-thiazolidine-3-carboxylic acid
Basic Information
CAS
147878-93-1
Multi CAS
No
Molecular Formula
C4H7NO4S
Molecular Weight
165.170000
Exact Mass
165.009579
SMILES
C1CS(=O)(=O)N[C@@H]1C(=O)O
InChI
InChI=1S/C4H7NO4S/c6-4(7)3-1-2-10(8,9)5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1
InChIKey
CKMPIUWDWKULKJ-VKHMYHEASA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
32.96
TPSA
83.47
LogP / Solubility
WLOGP
-1.24
MLOGP
-1.09
XLogP3
-0.9
Consensus LogP
-1.08
Log S (ESOL)
-0.02
Class (ESOL)
Very soluble
Log S (Ali)
-0.02
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.17
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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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