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Imiquimod
CAS: 99011-02-6 | C14H16N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99011-02-6
Molecular Formula:
C14H16N4
Molecular Mass:
240.31 g/mol
Names and Synonyms:
Imiquimod
1H-Imidazo[4,5-c]quinolin-4-amine, 1-(2-methylpropyl)-
1-(2-Methylpropyl)-1H-imidazo[4,5-c]quinolin-4-amine
S 26308
R 837
Imiquimod
Aldara
1-Isobutyl-1H-imidazo[4,5-c]quinolin-4-amine
Beselna
TMX 101
Zyclara
Keravort
1-(2-Methylpropyl)imidazo[4,5-c]quinolin-4-amine
1-Isobutyl-1H-imidazo[4,5-c]quinolin-4-ylamine
Zartra
Identifiers:
SMILES:
CC(C)Cn1cnc2c(=N)[nH]c3ccccc3c21
InChI:
InChI=1S/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17)
Key Properties
Melting Point
292-294 °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 | 240.31 g/mol | CAS Common Chemistry |
| 240.13749651199998 g/mol | RDKit | |
| Canonical SMILES | N1=CN(C2=C1C(=NC=3C=CC=CC32)N)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17) | CAS Common Chemistry |
| InChI Key | InChIKey=DOUYETYNHWVLEO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 292-294 °C | CAS Common Chemistry |
| Name | Imiquimod | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 57.46 Ų | RDKit |
| LogP | 2.6530700000000005 | RDKit |
| Molar Refractivity | 72.28240000000004 | RDKit |
