CAS RN: 81-55-0
1,8-Dihydroxy-4,5-dinitroanthraquinone
Product Availability
Choose a grade to view its available package options.
6 package records6 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250303 | 1g | In stock | Shanghai | Inquiry |
- Product code: ICTD2697
- Purity/Analytical Methods: >98.0%(HPLC)
81-55-0 / 1,8-dihydroxy-4,5-dinitroanthracene-9,10-dione
Basic Information
CAS
81-55-0
Multi CAS
No
Molecular Formula
C14H6N2O8
Molecular Weight
330.210000
Exact Mass
330.012415
InChI
InChI=1S/C14H6N2O8/c17-7-3-1-5(15(21)22)9-11(7)14(20)12-8(18)4-2-6(16(23)24)10(12)13(9)19/h1-4,17-18H
InChIKey
GJCHQJDEYFYWER-UHFFFAOYSA-N
Physical Properties
Physical Description
1,8-dihydroxy-4,5-dinitroanthraquinone is a brownish gold solid. (NTP, 1992)
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
8
H-bond donors
2
Molar refractivity
76.39
TPSA
160.88
LogP / Solubility
WLOGP
1.69
MLOGP
1.5
XLogP3
2.4
Consensus LogP
1.86
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
