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CAS 1353897-67-2 (1-methanesulfonylazetidin-3-yl)methanamine molecular structure lightbox
CAS RN: 1353897-67-2

(1-methanesulfonylazetidin-3-yl)methanamine

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  • Product code: starshine_CAS1353897-67-2
  • Purity/Analytical Methods: >99.0%
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1353897-67-2 / (1-methylsulfonylazetidin-3-yl)methanamine

Standard CAS: 1353897-67-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1353897-67-2
Multi CAS
No
Molecular Formula
C5H12N2O2S
Molecular Weight
164.230000
Exact Mass
164.061949
SMILES
CS(=O)(=O)N1CC(C1)CN
InChI
InChI=1S/C5H12N2O2S/c1-10(8,9)7-3-5(2-6)4-7/h5H,2-4,6H2,1H3
InChIKey
ZKCWWKRPEWYQBE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
38.96
TPSA
63.4

LogP / Solubility

WLOGP
-1.16
MLOGP
-1.03
XLogP3
-1.4
Consensus LogP
-1.2
Log S (ESOL)
0.01
Class (ESOL)
Highly soluble
Log S (Ali)
-0.07
Class (Ali)
Very soluble
Class (SILICOS-IT)
Very 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)
-4.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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