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4-Chloro-1-Isobutyl-1H-Imidazo[4,5-C]Quinoline
CAS: 99010-64-7 | C14H14ClN3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99010-64-7
Molecular Formula:
C14H14ClN3
Molecular Mass:
259.74 g/mol
Names and Synonyms:
4-Chloro-1-Isobutyl-1H-Imidazo[4,5-C]Quinoline
1H-Imidazo[4,5-c]quinoline, 4-chloro-1-(2-methylpropyl)-
4-Chloro-1-(2-methylpropyl)-1H-imidazo[4,5-c]quinoline
NSC 672965
4-Chloro-1-isobutyl-1H-imidazo[4,5-c]quinoline
Identifiers:
SMILES:
CC(C)Cn1cnc2c(Cl)nc3ccccc3c21
InChI:
InChI=1S/C14H14ClN3/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
Key Properties
Melting Point
139-140 °C @ Solvent: Isopropanol
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 | 259.74 g/mol | CAS Common Chemistry |
| 259.087625128 g/mol | RDKit | |
| Canonical SMILES | ClC1=NC=2C=CC=CC2C3=C1N=CN3CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H14ClN3/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 | CAS Common Chemistry |
| InChI Key | InChIKey=RRCWSLBKLVBFQD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 139-140 °C @ Solvent: Isopropanol | CAS Common Chemistry |
| Name | 4-Chloro-1-isobutyl-1H-imidazo[4,5-c]quinoline | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 30.71 Ų | RDKit |
| LogP | 3.893900000000002 | RDKit |
| Molar Refractivity | 74.88200000000003 | RDKit |
