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Molecule
4-Amino-7-Chloroquinoline
CAS: 1198-40-9 · C9H7ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1198-40-9
- Molecular Formula
- C9H7ClN2
- Molecular Mass
- 178.62 g/mol
Identifiers
CAS Registry Number
1198-40-9
SMILES
Nc1ccnc2cc(Cl)ccc12
InChI Key
NDRZSRWMMUGOBP-UHFFFAOYSA-N
InChI
InChI=1S/C9H7ClN2/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-5H,(H2,11,12)
Names and Synonyms
- 4-Amino-7-Chloroquinoline Systematic Name
- 4-Quinolinamine, 7-chloro- Synonym
- Quinoline, 4-amino-7-chloro- Synonym
- 7-Chloro-4-quinolinamine Synonym
- 4-Amino-7-chloroquinoline Synonym
- 7-Chloro-4-aminoquinoline Synonym
- BM 07365 Synonym
- NSC 119495 Synonym
- NSC 13 Synonym
- 7-Chloroquinolin-4-amine Synonym
- (7-Chloroquinolin-4-yl)-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.62 g/mol | CAS Common Chemistry |
| 178.62199999999999 g/mol | RDKit | |
| 178.622 g/mol | RDKit | |
| 178.619 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=CC=2C(=NC=CC2N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7ClN2/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-5H,(H2,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=NDRZSRWMMUGOBP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150-152.5 °C | CAS Common Chemistry |
| Name | 4-Amino-7-chloroquinoline | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 38.91 Ų | RDKit |
| 38.38 Ų | chempirical lib | |
| LogP | 2.4704000000000006 | RDKit |
| 2.4704 | RDKit | |
| Molar Refractivity | 51.165400000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 178.029775904 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 178.62 g/mol. Edit any field — others recompute live.
