CAS RN: 57620-49-2
4-Methyl-4-nitrovaleraldehyde
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock2 grade groups
- Product code: ICTM1825
- Purity/Analytical Methods: >90.0%(GC)
57620-49-2 / 4-methyl-4-nitropentanal
Basic Information
CAS
57620-49-2
Multi CAS
No
Molecular Formula
C6H11NO3
Molecular Weight
145.160000
Exact Mass
145.073893
InChI
InChI=1S/C6H11NO3/c1-6(2,7(9)10)4-3-5-8/h5H,3-4H2,1-2H3
InChIKey
YDVAFDALOGXWTO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.83
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
36.37
TPSA
60.21
LogP / Solubility
WLOGP
1.02
MLOGP
0.89
XLogP3
0.4
Consensus LogP
0.77
Log S (ESOL)
-1.12
Class (ESOL)
Soluble
Log S (Ali)
-1.49
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.93
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)
-2.88
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
