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Molecule
Primaquine Diphosphate
CAS: 63-45-6 · C15H24N3O5P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 63-45-6
- Molecular Formula
- C15H24N3O5P
- Molecular Mass
- 357.35 g/mol
Identifiers
CAS Registry Number
63-45-6
SMILES
COc1cc(NC(C)CCCN)c2ncccc2c1.O=P(O)(O)O
InChI Key
RKFFPTPBADAVDU-UHFFFAOYSA-N
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)
Names and Synonyms
- Primaquine Diphosphate Common Name
- 1,4-Pentanediamine, N4-(6-methoxy-8-quinolinyl)-, phosphate (1:2) Synonym
- Quinoline, 8-[(4-amino-1-methylbutyl)amino]-6-methoxy-, phosphate (1:2) Synonym
- Quinoline, 8-[(4-amino-1-methylbutyl)amino]-6-methoxy-, diphosphate Synonym
- 8-(4-Amino-1-methylbutylamino)-6-methoxyquinoline di(dihydrogen phosphate) Synonym
- 8-(4-Amino-1-methylbutylamino)-6-methoxyquinoline diphosphate Synonym
- Primaquine diphosphate Synonym
- Primaquine phosphate Synonym
- WR 2975 Synonym
- NSC 149765 Synonym
- Pharmaniaga Synonym
- Camden Synonym
- Malquine Synonym
- Primaquine bisphosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 357.35 g/mol | CAS Common Chemistry |
| 357.347 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 |
| 150.99 Ų | chempirical lib | |
| LogP | 1.8541000000000003 | RDKit |
| 1.8541 | RDKit | |
| 2.02 | chempirical lib | |
| Molar Refractivity | 93.93100000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 357.1453574979999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 357.35 g/mol. Edit any field — others recompute live.
