Basic Information | Post buying leads | Suppliers |
Name |
Amonafide N-Oxide |
EINECS | N/A |
CAS No. | 112726-97-3 | Density | N/A |
PSA | 94.52000 | LogP | 1.71120 |
Solubility | N/A | Melting Point |
N/A |
Formula | C16H17N3O3 | Boiling Point | N/A |
Molecular Weight | 299.32 | Flash Point | N/A |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
5-Amino-2-[2-(dimethylnitroryl)ethyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione; |
The Amonafide N-Oxide, with the CAS registry number 112726-97-3, is also known as 1H-Benz[de]isoquinoline-1,3(2H)-dione, 5-amino-2-[2-(dimethylnitroryl)ethyl]-. This chemical's molecular formula is C16H17N3O3 and molecular weight is 299.32. What's more, its systematic name is called 5-Amino-2-[2-(dimethylnitroryl)ethyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione. It can be used as metabolite of Amonafide.
Physical properties about Amonafide N-Oxide are: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 6; (7)#H bond donors: 2; (8)#Freely Rotating Bonds: 4; (9)Polar Surface Area: 80.47 Å2.
You can still convert the following datas into molecular structure:
(1) SMILES: C[N+](C)(CCN1C(=O)c2cccc3c2c(cc(c3)N)C1=O)[O-]
(2) InChI: InChI=1/C16H17N3O3/c1-19(2,22)7-6-18-15(20)12-5-3-4-10-8-11(17)9-13(14(10)12)16(18)21/h3-5,8-9H,6-7,17H2,1-2H3
(3) InChIKey: LJUFWPUIUNYNJK-UHFFFAOYAI