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CAS 16339-18-7 N-NITROSODIACETONITRILE molecular structure lightbox
CAS RN: 16339-18-7

N-NITROSODIACETONITRILE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250217 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS16339-18-7
  • Purity/Analytical Methods: >99.0%
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16339-18-7 / N,N-bis(cyanomethyl)nitrous amide

Standard CAS: 16339-18-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
16339-18-7
Multi CAS
No
Molecular Formula
C4H4N4O
Molecular Weight
124.100000
Exact Mass
124.038511
SMILES
C(C#N)N(CC#N)N=O
InChI
InChI=1S/C4H4N4O/c5-1-3-8(7-9)4-2-6/h3-4H2
InChIKey
KQKDJPIPZMNIDQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
28.59
TPSA
80.25

LogP / Solubility

WLOGP
0.02
MLOGP
0.01
Consensus LogP
0.01
Log S (ESOL)
-0.42
Class (ESOL)
Very soluble
Log S (Ali)
-0.59
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.84
Class (SILICOS-IT)
Very 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)
-3.46

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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