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Molecule
4-Chloro-6,7-Bis(2-Methoxyethoxy)Quinazoline
CAS: 183322-18-1 · C14H17ClN2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 183322-18-1
- Molecular Formula
- C14H17ClN2O4
- Molecular Mass
- 312.75 g/mol
Identifiers
CAS Registry Number
183322-18-1
SMILES
COCCOc1cc2ncnc(Cl)c2cc1OCCOC
InChI Key
ZPJLDMNVDPGZIU-UHFFFAOYSA-N
InChI
InChI=1S/C14H17ClN2O4/c1-18-3-5-20-12-7-10-11(16-9-17-14(10)15)8-13(12)21-6-4-19-2/h7-9H,3-6H2,1-2H3
Names and Synonyms
- 4-Chloro-6,7-Bis(2-Methoxyethoxy)Quinazoline Systematic Name
- Quinazoline, 4-chloro-6,7-bis(2-methoxyethoxy)- Synonym
- 4-Chloro-6,7-bis(2-methoxyethoxy)quinazoline Synonym
- 4-Chloro-6,7-di(2-methoxyethoxy)quinazoline Synonym
- 6,7-Bis(2-methoxyethoxy)-4-chloroquinazoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.75 g/mol | CAS Common Chemistry |
| 312.7530000000001 g/mol | RDKit | |
| 312.753 g/mol | RDKit | |
| Canonical SMILES | ClC1=NC=NC=2C=C(OCCOC)C(OCCOC)=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C14H17ClN2O4/c1-18-3-5-20-12-7-10-11(16-9-17-14(10)15)8-13(12)21-6-4-19-2/h7-9H,3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZPJLDMNVDPGZIU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 105-107 °C | CAS Common Chemistry |
| Name | 4-Chloro-6,7-bis(2-methoxyethoxy)quinazoline | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 62.7 Ų | RDKit |
| 61.64 Ų | chempirical lib | |
| LogP | 2.3336000000000006 | RDKit |
| 2.3336 | RDKit | |
| 2.24 | chempirical lib | |
| Molar Refractivity | 79.29000000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 312.08768470399997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
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MW = 312.75 g/mol. Edit any field — others recompute live.
