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Molecule
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
Identifiers
CAS Registry Number
99010-64-7
SMILES
CC(C)Cn1cnc2c(Cl)nc3ccccc3c21
InChI Key
RRCWSLBKLVBFQD-UHFFFAOYSA-N
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
Names and Synonyms
- 4-Chloro-1-Isobutyl-1H-Imidazo[4,5-C]Quinoline Systematic Name
- 1H-Imidazo[4,5-c]quinoline, 4-chloro-1-(2-methylpropyl)- Synonym
- 4-Chloro-1-(2-methylpropyl)-1H-imidazo[4,5-c]quinoline Synonym
- NSC 672965 Synonym
- 4-Chloro-1-isobutyl-1H-imidazo[4,5-c]quinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.74 g/mol | CAS Common Chemistry |
| 260.745 g/mol | chempirical lib | |
| 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 |
| 2 | 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 |
| 3.8939 | RDKit | |
| Molar Refractivity | 74.88200000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| Exact Mass | 259.087625128 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
External Resources
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MW = 259.74 g/mol. Edit any field — others recompute live.
