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CAS 16142-27-1 3-Morpholinosydnonimine hydrochloride molecular structure lightbox
CAS RN: 16142-27-1

3-Morpholinosydnonimine hydrochloride

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5 package records3 with current stock2 grade groups
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  • Product code: starshine_CAS16142-27-1
  • Purity/Analytical Methods: >99.0%
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16142-27-1 / 3-morpholin-4-yloxadiazol-3-ium-5-amine chloride

Standard CAS: 16142-27-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
16142-27-1
Multi CAS
No
Molecular Formula
C6H11ClN4O2
Molecular Weight
206.630000
Exact Mass
206.057053
SMILES
C1COCCN1[N+]2=NOC(=C2)N.[Cl-]
InChI
InChI=1S/C6H11N4O2.ClH/c7-6-5-10(8-12-6)9-1-3-11-4-2-9;/h5H,1-4,7H2;1H/q+1;/p-1
InChIKey
ZRFWHHCXSSACAW-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
39.88
TPSA
68.4

LogP / Solubility

WLOGP
-4.48
MLOGP
-3.94
XLogP3
-4.48
Consensus LogP
-4.3
Log S (ESOL)
1.48
Class (ESOL)
Highly soluble
Log S (Ali)
1.98
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.6
Class (SILICOS-IT)
Highly 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)
-7.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Explosive Flammable Irritant Environmental Hazard
Signal
Danger
GHS Hazard Statements
H228 (50%): Flammable solid [Danger Flammable solids] H241 (50%): Heating may cause a fire or explosion [Danger Self-reactive substances and mixtures; Organic peroxides] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H317 (50%): May cause an allergic skin reaction [Warning Sensitization, Skin] H411 (50%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P210, P234, P235, P240, P241, P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P370+P378, P370+P380+P375[+P378], P391, P403, P410, P411, P420, and P501

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