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CAS 57538-27-9 O-Methyl-N-nitroisourea molecular structure lightbox
CAS RN: 57538-27-9

O-Methyl-N-nitroisourea

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251230 100g / 500g / 2.5kg Confirm by inquiry Shanghai, Shandong 5-7 business days Inquiry
  • Product code: starshine_CAS57538-27-9
  • Purity/Analytical Methods: >99.0%
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57538-27-9 / methyl N'-nitrocarbamimidate

Standard CAS: 57538-27-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
57538-27-9
Multi CAS
Yes
Molecular Formula
C2H5N3O3
Molecular Weight
119.080000
Exact Mass
119.033091
InChI
InChI=1S/C2H5N3O3/c1-8-2(3)4-5(6)7/h1H3,(H2,3,4)
InChIKey
GLIKYKRDYKKEBJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
25.63
TPSA
90.75

LogP / Solubility

WLOGP
-0.86
MLOGP
-0.77
Consensus LogP
-0.54
Log S (ESOL)
0.03
Class (ESOL)
Highly soluble
Log S (Ali)
0.09
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.16
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)
-4.06

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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