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Molecule
4-Amino-2-Chloro-6,7-Dimethoxyquinazoline
CAS: 23680-84-4 · C10H10ClN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 23680-84-4
- Molecular Formula
- C10H10ClN3O2
- Molecular Mass
- 239.66 g/mol
Identifiers
CAS Registry Number
23680-84-4
SMILES
COc1cc2nc(Cl)[nH]c(=N)c2cc1OC
InChI Key
HWIIAAVGRHKSOJ-UHFFFAOYSA-N
InChI
InChI=1S/C10H10ClN3O2/c1-15-7-3-5-6(4-8(7)16-2)13-10(11)14-9(5)12/h3-4H,1-2H3,(H2,12,13,14)
Names and Synonyms
- 4-Amino-2-Chloro-6,7-Dimethoxyquinazoline Systematic Name
- 4-Quinazolinamine, 2-chloro-6,7-dimethoxy- Synonym
- Quinazoline, 4-amino-2-chloro-6,7-dimethoxy- Synonym
- 2-Chloro-6,7-dimethoxy-4-quinazolinamine Synonym
- 4-Amino-2-chloro-6,7-dimethoxyquinazoline Synonym
- 2-Chloro-4-amino-6,7-dimethoxyquinazoline Synonym
- 2-Chloro-6,7-dimethoxy-quinazolin-4-ylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.66 g/mol | CAS Common Chemistry |
| 239.662 g/mol | RDKit | |
| 239.659 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1N=C(N)C=2C=C(OC)C(OC)=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10ClN3O2/c1-15-7-3-5-6(4-8(7)16-2)13-10(11)14-9(5)12/h3-4H,1-2H3,(H2,12,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=HWIIAAVGRHKSOJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 300 °C (decomp) | CAS Common Chemistry |
| Name | 4-Amino-2-chloro-6,7-dimethoxyquinazoline | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 70.99 Ų | RDKit |
| LogP | 1.7129699999999997 | RDKit |
| 1.713 | RDKit | |
| Molar Refractivity | 60.06240000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 239.04615424 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 |
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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.
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MW = 239.66 g/mol. Edit any field — others recompute live.
