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CAS 22020-87-7 5-Nitro-2-pentanone molecular structure lightbox
CAS RN: 22020-87-7

5-Nitro-2-pentanone

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250206 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS22020-87-7
  • Purity/Analytical Methods: >99.0%
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22020-87-7 / 5-nitropentan-2-one

Standard CAS: 22020-87-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22020-87-7
Multi CAS
No
Molecular Formula
C5H9NO3
Molecular Weight
131.130000
Exact Mass
131.058243
SMILES
CC(=O)CCC[N+](=O)[O-]
InChI
InChI=1S/C5H9NO3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3
InChIKey
MBFOTTCUUAIBDW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.8
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
31.78
TPSA
60.21

LogP / Solubility

WLOGP
0.63
MLOGP
0.55
Consensus LogP
0.39
Log S (ESOL)
-0.79
Class (ESOL)
Very soluble
Log S (Ali)
-1.09
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.52
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)
-3.07

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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