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CAS 1520084-22-3 3-Thia-6-Azabicyclo[3.1.1]Heptane 3,3-Dioxide 4-Methylbenzenesulfonate molecular structure lightbox
CAS RN: 1520084-22-3

3-Thia-6-Azabicyclo[3.1.1]Heptane 3,3-Dioxide 4-Methylbenzenesulfonate

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  • Product code: starshine_CAS1520084-22-3
  • Purity/Analytical Methods: >99.0%
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1520084-22-3 / 3lambda6-thia-6-azabicyclo[3.1.1]heptane 3,3-dioxide;4-methylbenzenesulfonic acid

Standard CAS: 1520084-22-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1520084-22-3
Multi CAS
No
Molecular Formula
C12H17NO5S2
Molecular Weight
319.400000
Exact Mass
319.054815
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.C1C2CS(=O)(=O)CC1N2
InChI
InChI=1S/C7H8O3S.C5H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10;7-9(8)2-4-1-5(3-9)6-4/h2-5H,1H3,(H,8,9,10);4-6H,1-3H2
InChIKey
RAOHCDJEFCJOEX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
74.98
TPSA
100.54

LogP / Solubility

WLOGP
0.39
MLOGP
0.35
XLogP3
0.39
Consensus LogP
0.38
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.18
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
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)
-4.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
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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