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130432-36-9 | Propanoic acid, 2,2-dimethyl-3-(nitrooxy)-
CAS No: 130432-36-9 Catalog No: AG000UEP MDL No:MFCD21604060
Product Description
Catalog Number:
AG000UEP
Chemical Name:
Propanoic acid, 2,2-dimethyl-3-(nitrooxy)-
CAS Number:
130432-36-9
Molecular Formula:
C5H9NO5
Molecular Weight:
163.1287
MDL Number:
MFCD21604060
IUPAC Name:
2,2-dimethyl-3-nitrooxypropanoic acid
InChI:
InChI=1S/C5H9NO5/c1-5(2,4(7)8)3-11-6(9)10/h3H2,1-2H3,(H,7,8)
InChI Key:
AOADQMBSEJVBHG-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)OCC(C(=O)O)(C)C
Properties
Complexity:
170
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
163.048g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
163.129g/mol
Monoisotopic Mass:
163.048g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
92.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
Literature
| Title | Journal |
|---|---|
| Synthesis physicochemical profile and PAMPA study of new NO-donor edaravone co-drugs. | Bioorganic & medicinal chemistry 20120115 |
| NO donors. Part 16: investigations on structure-activity relationships of organic mononitrates reveal 2-nitrooxyethylammoniumnitrate as a high potent vasodilator. | Bioorganic & medicinal chemistry letters 20071101 |
| Synthesis and vasorelaxant properties of hybrid molecules out of NO-donors and the beta-receptor blocking drug propranolol. | Bioorganic & medicinal chemistry letters 20041004 |
| NO-donors (VII [1]): synthesis and cyclooxygenase inhibitory properties of N-and S-nitrooxypivaloyl-cysteine derivatives of naproxen -- a novel type of NO-NSAID. | Archiv der Pharmazie 20020801 |
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