![CAS 1373029-39-0 2-(Tert-Butoxycarbonyl)-5-Thia-2-Azaspiro[3.4]Octane-8-Carboxylic Acid(WX101020) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1373029-39-0.gif)
CAS RN: 1373029-39-0
2-(Tert-Butoxycarbonyl)-5-Thia-2-Azaspiro[3.4]Octane-8-Carboxylic Acid(WX101020)
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250805 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1373029-39-0
- Purity/Analytical Methods: >99.0%
1373029-39-0 / 2-[(2-methylpropan-2-yl)oxycarbonyl]-5-thia-2-azaspiro[3.4]octane-8-carboxylic acid
Basic Information
CAS
1373029-39-0
Multi CAS
No
Molecular Formula
C12H19NO4S
Molecular Weight
273.350000
Exact Mass
273.103479
SMILES
CC(C)(C)OC(=O)N1CC2(C1)C(CCS2)C(=O)O
InChI
InChI=1S/C12H19NO4S/c1-11(2,3)17-10(16)13-6-12(7-13)8(9(14)15)4-5-18-12/h8H,4-7H2,1-3H3,(H,14,15)
InChIKey
DUYKPSAHFAIBRQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
68.74
TPSA
66.84
LogP / Solubility
WLOGP
1.81
MLOGP
1.6
XLogP3
1.1
Consensus LogP
1.5
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.06
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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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