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CAS 615-53-2 N-Methyl-N-nitrosourethane molecular structure lightbox
CAS RN: 615-53-2

N-Methyl-N-nitrosourethane

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250817 1g / 5g / 25g Confirm by inquiry Shanghai, Hebei Inquiry
  • Product code: ICTN0265
  • Purity/Analytical Methods: >95.0%(GC)
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615-53-2 / ethyl N-methyl-N-nitrosocarbamate

Standard CAS: 615-53-2 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
615-53-2
Multi CAS
No
Molecular Formula
C4H8N2O3
Molecular Weight
132.120000
Exact Mass
132.053492
InChI
InChI=1S/C4H8N2O3/c1-3-9-4(7)6(2)5-8/h3H2,1-2H3
InChIKey
CAUBWLYZCDDYEF-UHFFFAOYSA-N

Physical Properties

Boiling Point
BP: 62-64 °C at 12 mm Hg; 70 °C at 27 mm Hg
Density
1.133 at 20 °C/4 °C
Physical Description
N-nitroso-n-methylurethane is a solid. Yellow to pink liquid with a sweet odor; [HSDB] Solid; [CAMEO] Orange liquid
Appearance
Yellow to pink oil Light colored liquid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
30.58
TPSA
58.97

LogP / Solubility

WLOGP
0.76
MLOGP
0.66
XLogP3
0.2
Consensus LogP
0.54
Log S (ESOL)
-1
Class (ESOL)
Soluble
Log S (Ali)
-1.19
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.39
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.99

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

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