CAS RN: 4559-79-9
N,N,N’,N’-Tetramethyl-2-butene-1,4-diamine
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.20260420 | 1ml / 5ml | Confirm by inquiry | Shanghai | Inquiry |
- Product code: ICTT1436
- Purity/Analytical Methods: >97.0%(GC)(T)
4559-79-9 / N,N,N',N'-tetramethylbut-2-ene-1,4-diamine
Basic Information
CAS
4559-79-9
Multi CAS
Yes
Molecular Formula
C8H18N2
Molecular Weight
142.240000
Exact Mass
142.146999
InChI
InChI=1S/C8H18N2/c1-9(2)7-5-6-8-10(3)4/h5-6H,7-8H2,1-4H3
InChIKey
KUEDAAUECWBMLW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.75
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
46.25
TPSA
6.48
LogP / Solubility
WLOGP
0.67
MLOGP
0.58
XLogP3
0.6
Consensus LogP
0.62
Log S (ESOL)
-0.88
Class (ESOL)
Very soluble
Log S (Ali)
-1.21
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.62
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)
-3.11
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
