![CAS 1934545-06-8 3-Thietanecarboxylic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1934545-06-8.gif)
CAS RN: 1934545-06-8
3-Thietanecarboxylic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260402 | 100mg / 250mg / 500mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1934545-06-8
- Purity/Analytical Methods: >99.0%
1934545-06-8 / 3-[(2-methylpropan-2-yl)oxycarbonylamino]thietane-3-carboxylic acid
Basic Information
CAS
1934545-06-8
Multi CAS
No
Molecular Formula
C9H15NO4S
Molecular Weight
233.290000
Exact Mass
233.072179
SMILES
CC(C)(C)OC(=O)NC1(CSC1)C(=O)O
InChI
InChI=1S/C9H15NO4S/c1-8(2,3)14-7(13)10-9(6(11)12)4-15-5-9/h4-5H2,1-3H3,(H,10,13)(H,11,12)
InChIKey
FOYHWFTWLXXFFE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.78
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
57.06
TPSA
75.63
LogP / Solubility
WLOGP
1.08
MLOGP
0.96
XLogP3
0.8
Consensus LogP
0.95
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-2.25
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.31
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)
-3.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
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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