CAS RN: 594-70-7
2-Methyl-2-nitropropane
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251218 | 1g / 5g / 25g / 100g | Confirm by inquiry | Shanghai, Shandong, Hebei | Inquiry |
- Product code: ICTM1241
- Purity/Analytical Methods: >98.0%(GC)
594-70-7 / 2-methyl-2-nitropropane
Basic Information
CAS
594-70-7
Multi CAS
No
Molecular Formula
C4H9NO2
Molecular Weight
103.120000
Exact Mass
103.063329
InChI
InChI=1S/C4H9NO2/c1-4(2,3)5(6)7/h1-3H3
InChIKey
AIMREYQYBFBEGQ-UHFFFAOYSA-N
Physical Properties
Physical Description
Melting point = 26.23 deg C; [ChemIDplus] Colorless liquid; Colorless low melting solid; mp = 27-31 deg C
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
1
H-bond acceptors
2
Molar refractivity
26.75
TPSA
43.14
LogP / Solubility
WLOGP
1.06
MLOGP
0.92
XLogP3
1.2
Consensus LogP
1.06
Log S (ESOL)
-1.15
Class (ESOL)
Soluble
Log S (Ali)
-1.17
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.21
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)
-2.6
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
