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Primaquine Diphosphate
CAS: 63-45-6 | C15H24N3O5P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
63-45-6
Molecular Formula:
C15H24N3O5P
Molecular Mass:
357.35 g/mol
Names and Synonyms:
Primaquine Diphosphate
1,4-Pentanediamine, N4-(6-methoxy-8-quinolinyl)-, phosphate (1:2)
Quinoline, 8-[(4-amino-1-methylbutyl)amino]-6-methoxy-, phosphate (1:2)
Quinoline, 8-[(4-amino-1-methylbutyl)amino]-6-methoxy-, diphosphate
8-(4-Amino-1-methylbutylamino)-6-methoxyquinoline di(dihydrogen phosphate)
8-(4-Amino-1-methylbutylamino)-6-methoxyquinoline diphosphate
Primaquine diphosphate
Primaquine phosphate
WR 2975
NSC 149765
Pharmaniaga
Camden
Malquine
Primaquine bisphosphate
Identifiers:
SMILES:
COc1cc(NC(C)CCCN)c2ncccc2c1.O=P(O)(O)O
InChI:
InChI=1S/C15H21N3O.H3O4P/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14;1-5(2,3)4/h4,6,8-11,18H,3,5,7,16H2,1-2H3;(H3,1,2,3,4)
Key Properties
Melting Point
197-198 °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 | 357.35 g/mol | CAS Common Chemistry |
| 357.347 g/mol | RDKit | |
| 357.1453574979999 g/mol | RDKit | |
| Canonical SMILES | O=P(O)(O)O.N=1C=CC=C2C=C(OC)C=C(NC(C)CCCN)C12 | CAS Common Chemistry |
| InChI | InChI=1S/C15H21N3O.H3O4P/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14;1-5(2,3)4/h4,6,8-11,18H,3,5,7,16H2,1-2H3;(H3,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=RKFFPTPBADAVDU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 197-198 °C | CAS Common Chemistry |
| Name | Primaquine diphosphate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 137.93 Ų | RDKit |
| LogP | 1.8541000000000003 | RDKit |
| Molar Refractivity | 93.93100000000004 | RDKit |
