CAS RN: 58935-95-8
2-Butanone, 4-nitro- (6CI,9CI)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260310 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS58935-95-8
- Purity/Analytical Methods: >99.0%
58935-95-8 / 4-nitrobutan-2-one
Basic Information
CAS
58935-95-8
Multi CAS
No
Molecular Formula
C4H7NO3
Molecular Weight
117.100000
Exact Mass
117.042593
InChI
InChI=1S/C4H7NO3/c1-4(6)2-3-5(7)8/h2-3H2,1H3
InChIKey
ZZUHQGCKXVUCFZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.75
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
27.16
TPSA
60.21
LogP / Solubility
WLOGP
0.24
MLOGP
0.2
XLogP3
-0.3
Consensus LogP
0.05
Log S (ESOL)
-0.52
Class (ESOL)
Very soluble
Log S (Ali)
-0.7
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.98
Class (SILICOS-IT)
Very 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)
-3.26
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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