CAS RN: 75233-61-3
2-(2-Nitroethoxy)tetrahydropyran
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock1 grade group
- Product code: ICTN0602
- Purity/Analytical Methods: >85.0%(GC)
75233-61-3 / 2-(2-nitroethoxy)oxane
Basic Information
CAS
75233-61-3
Multi CAS
Yes
Molecular Formula
C7H13NO4
Molecular Weight
175.180000
Exact Mass
175.084458
InChI
InChI=1S/C7H13NO4/c9-8(10)4-6-12-7-3-1-2-5-11-7/h7H,1-6H2
InChIKey
KQDXRRAVDLIMGM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
41.4
TPSA
61.6
LogP / Solubility
WLOGP
0.81
MLOGP
0.71
XLogP3
0.7
Consensus LogP
0.74
Log S (ESOL)
-1.17
Class (ESOL)
Soluble
Log S (Ali)
-1.58
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.95
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)
-3.22
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
2
