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Molecule
Primaquine
CAS: 90-34-6 · C15H21N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 90-34-6
- Molecular Formula
- C15H21N3O
- Molecular Mass
- 259.35 g/mol
Identifiers
CAS Registry Number
90-34-6
SMILES
COc1cc(NC(C)CCCN)c2ncccc2c1
InChI Key
INDBQLZJXZLFIT-UHFFFAOYSA-N
InChI
InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3
Names and Synonyms
- Primaquine Synonym
- 1,4-Pentanediamine, N4-(6-methoxy-8-quinolinyl)- Synonym
- Quinoline, 8-[(4-amino-1-methylbutyl)amino]-6-methoxy- Synonym
- N4-(6-Methoxy-8-quinolinyl)-1,4-pentanediamine Synonym
- SN 13272 Synonym
- 8-(4-Amino-1-methylbutylamino)-6-methoxyquinoline Synonym
- 6-Methoxy-8-[4-amino-1-methylbutylamino]quinoline Synonym
- Primaquine Synonym
- Primachin Synonym
- Neo-Quipenyl Synonym
- Primaquin Synonym
- WR 2975 Synonym
- (±)-Primaquine Synonym
- dl-Primaquine Synonym
- NSC 27296 Synonym
- Maliride Synonym
- Malirid Synonym
- Primacip Synonym
- Primalex Synonym
- Leoprime Synonym
- Pimaquin Synonym
- 1,4-Pentanediamine N4-(6-methoxy-8-quinolinyl)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.35 g/mol | CAS Common Chemistry |
| 259.35299999999995 g/mol | RDKit | |
| 259.353 g/mol | RDKit | |
| Boiling Point | 177 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC=C2C=C(OC)C=C(NC(C)CCCN)C12 | CAS Common Chemistry |
| InChI | InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=INDBQLZJXZLFIT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Primaquine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 60.17 Ų | RDKit |
| 59.64 Ų | chempirical lib | |
| LogP | 2.782700000000001 | RDKit |
| 2.7827 | RDKit | |
| 2.51 | chempirical lib | |
| Molar Refractivity | 79.66810000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 259.168462292 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 259.35 g/mol. Edit any field — others recompute live.
