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Xanthinol Nicotinate
CAS: 437-74-1 | C19H26N6O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
437-74-1
Molecular Formula:
C19H26N6O6
Molecular Mass:
434.45 g/mol
Names and Synonyms:
Xanthinol Nicotinate
3-Pyridinecarboxylic acid, compd. with 3,7-dihydro-7-[2-hydroxy-3-[(2-hydroxyethyl)methylamino]propyl]-1,3-dimethyl-1H-purine-2,6-dione (1:1)
Nicotinic acid, compd. with 7-[2-hydroxy-3-[(2-hydroxyethyl)methylamino]propyl]theophylline (1:1)
Theophylline, 7-[2-hydroxy-3-[(2-hydroxyethyl)methylamino]propyl]-, nicotinate
Theophylline, 7-[2-hydroxy-3-[(2-hydroxyethyl)methylamino]propyl]-, mononicotinate (salt)
1H-Purine-2,6-dione, 3,7-dihydro-7-[2-hydroxy-3-[(2-hydroxyethyl)methylamino]propyl]-1,3-dimethyl-, mono-3-pyridinecarboxylate (salt)
SK 331A
Complamin
7-[2-Hydroxy-3-[N-(2-hydroxyethyl)-N-methylamino]propyl]-1,3-dimethylxanthine pyridine-3-carboxylate
7-[2-Hydroxy-3-[(2-hydroxyethyl)methylamino]propyl]theophylline nicotinate
7-[2-Hydroxy-3-[N-methyl-N-(2-hydroxyethyl)amino]-propyl]-theophylline nicotinate
Xanthinol niacinate
Xanthinol nicotinate
7-[3-(Methyl-2-hydroxyethylamino)-2-hydroxypropyl)]theophylline nicotinate
Complamin retard
Sadamine
Complamex
Angioamin
Contamex
Stenalgil
Teonicol
Vedrin
Xavin
Xantinol nicotinate
Landrina 300
Angiomin
NSC 113217
Identifiers:
SMILES:
CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.O=C(O)c1cccnc1
InChI:
InChI=1S/C13H21N5O4.C6H5NO2/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2;8-6(9)5-2-1-3-7-4-5/h8-9,19-20H,4-7H2,1-3H3;1-4H,(H,8,9)
Key Properties
Melting Point
180 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 434.45 g/mol | CAS Common Chemistry |
| 434.45300000000015 g/mol | RDKit | |
| 434.191382552 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=NC=CC1.O=C1C2=C(N=CN2CC(O)CN(C)CCO)N(C(=O)N1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H21N5O4.C6H5NO2/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2;8-6(9)5-2-1-3-7-4-5/h8-9,19-20H,4-7H2,1-3H3;1-4H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=GEPMAHVDJHFBJI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180 °C | CAS Common Chemistry |
| Name | Xanthinol nicotinate | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 155.70999999999998 Ų | RDKit |
| LogP | -1.5014999999999965 | RDKit |
| Molar Refractivity | 112.0009 | RDKit |
