CAS RN: 3964-18-9
2,3-Dimethyl-2,3-dinitrobutane
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260128 | 1g / 5g / 25g / 100g / 500g | Confirm by inquiry | Shanghai, Hebei | 5-7 business days | Inquiry |
- Product code: ICTD1822
- Purity/Analytical Methods: >98.0%(GC)
3964-18-9 / 2,3-dimethyl-2,3-dinitrobutane
Basic Information
CAS
3964-18-9
Multi CAS
Yes
Molecular Formula
C6H12N2O4
Molecular Weight
176.170000
Exact Mass
176.079707
InChI
InChI=1S/C6H12N2O4/c1-5(2,7(9)10)6(3,4)8(11)12/h1-4H3
InChIKey
DWCLXOREGBLXTD-UHFFFAOYSA-N
Physical Properties
Physical Description
Other Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
42.15
TPSA
86.28
LogP / Solubility
WLOGP
1.1
MLOGP
0.96
XLogP3
1
Consensus LogP
1.02
Log S (ESOL)
-1.43
Class (ESOL)
Soluble
Log S (Ali)
-1.8
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.08
Class (SILICOS-IT)
Moderately 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)
-3.02
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
