CAS RN: 78554-67-3
4′-Nitrobenzo-12-crown-4
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251102 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS78554-67-3
- Purity/Analytical Methods: >99.0%
78554-67-3 / 14-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene
Basic Information
CAS
78554-67-3
Multi CAS
No
Molecular Formula
C12H15NO6
Molecular Weight
269.250000
Exact Mass
269.089937
InChI
InChI=1S/C12H15NO6/c14-13(15)10-1-2-11-12(9-10)19-8-6-17-4-3-16-5-7-18-11/h1-2,9H,3-8H2
InChIKey
UUQRTEFANVWPTD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
6
Molar refractivity
65.72
TPSA
80.06
LogP / Solubility
WLOGP
1.4
MLOGP
1.24
XLogP3
0.4
Consensus LogP
1.01
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
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)
-3.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
