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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
Names and Synonyms:
Primaquine
1,4-Pentanediamine, N4-(6-methoxy-8-quinolinyl)-
Quinoline, 8-[(4-amino-1-methylbutyl)amino]-6-methoxy-
N4-(6-Methoxy-8-quinolinyl)-1,4-pentanediamine
SN 13272
8-(4-Amino-1-methylbutylamino)-6-methoxyquinoline
6-Methoxy-8-[4-amino-1-methylbutylamino]quinoline
Primaquine
Primachin
Neo-Quipenyl
Primaquin
WR 2975
(±)-Primaquine
dl-Primaquine
NSC 27296
Maliride
Malirid
Primacip
Primalex
Leoprime
Pimaquin
1,4-Pentanediamine N4-(6-methoxy-8-quinolinyl)-
Identifiers:
SMILES:
COc1cc(NC(C)CCCN)c2ncccc2c1
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
Key Properties
Boiling Point
177 °C
CAS Common Chemistry
Melting Point
<25 °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 | 259.35 g/mol | CAS Common Chemistry |
| 259.35299999999995 g/mol | RDKit | |
| 259.168462292 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 |
| LogP | 2.782700000000001 | RDKit |
| Molar Refractivity | 79.66810000000002 | RDKit |
