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CAS 1173202-49-7 (S)-3-Boc-4-ethyl-1,2,3-oxathiazolidine 2,2-dioxide molecular structure lightbox
CAS RN: 1173202-49-7

(S)-3-Boc-4-ethyl-1,2,3-oxathiazolidine 2,2-dioxide

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  • Product code: starshine_CAS1173202-49-7
  • Purity/Analytical Methods: >99.0%
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1173202-49-7 / tert-butyl (4S)-4-ethyl-2,2-dioxooxathiazolidine-3-carboxylate

RefChem:891914 | tert-butyl (4S)-4-ethyl-2,2-dioxo-1,2lambda6,3-oxathiazolidine-3-carboxylate | 987-997-4

Standard CAS: 1173202-49-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1173202-49-7
Multi CAS
Yes
Molecular Formula
C9H17NO5S
Molecular Weight
251.300000
Exact Mass
251.082744
SMILES
CC[C@H]1COS(=O)(=O)N1C(=O)OC(C)(C)C
InChI
InChI=1S/C9H17NO5S/c1-5-7-6-14-16(12,13)10(7)8(11)15-9(2,3)4/h7H,5-6H2,1-4H3/t7-/m0/s1
InChIKey
RGMWNSRIFDGQIH-ZETCQYMHSA-N
Synonyms
RefChem:891914 tert-butyl (4S)-4-ethyl-2,2-dioxo-1,2lambda6,3-oxathiazolidine-3-carboxylate 987-997-4 (S)-3-Boc-4-ethyl-2,2-dioxo-[1,2,3]oxathiazolidine (S)-tert-Butyl 4-ethyl-1,2,3-oxathiazolidine-3-carboxylate 2,2-dioxide

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.89
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
57.02
TPSA
72.91

LogP / Solubility

WLOGP
1.28
MLOGP
1.13
XLogP3
1.5
Consensus LogP
1.3
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.47
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.35

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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