CAS RN: 6067-45-4
Bis(4-nitrophenyl) diketone
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: starshine_CAS6067-45-4
- Purity/Analytical Methods: >99.0%
6067-45-4 / 1,2-bis(4-nitrophenyl)ethane-1,2-dione
Basic Information
CAS
6067-45-4
Multi CAS
No
Molecular Formula
C14H8N2O6
Molecular Weight
300.220000
Exact Mass
300.038236
InChI
InChI=1S/C14H8N2O6/c17-13(9-1-5-11(6-2-9)15(19)20)14(18)10-3-7-12(8-4-10)16(21)22/h1-8H
InChIKey
YRKNWVLBLGRGRK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Rotatable bonds
5
H-bond acceptors
6
Molar refractivity
74.85
TPSA
120.42
LogP / Solubility
WLOGP
2.57
MLOGP
2.27
XLogP3
3
Consensus LogP
2.61
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.34
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
Customers Also Viewed
-
-
2′,3′-DIMETHOXY-3-HYDROXYFLAVONE
- CAS RN: 6068-78-6
- Product Code: starshine_CAS6068-78-6
- Purity/Analytical method: >99.0%
-
347TRIMETHOXYQUERCETIN
- CAS RN: 6068-80-0
- Product Code: starshine_CAS6068-80-0
- Purity/Analytical method: >99.0%
-
-
-
