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6,7-Bis(2-Methoxyethoxy)Quinazolin-4(3H)-One
CAS: 179688-29-0 | C14H18N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
179688-29-0
Molecular Formula:
C14H18N2O5
Molecular Mass:
294.31 g/mol
Names and Synonyms:
6,7-Bis(2-Methoxyethoxy)Quinazolin-4(3H)-One
4(3H)-Quinazolinone, 6,7-bis(2-methoxyethoxy)-
4(1H)-Quinazolinone, 6,7-bis(2-methoxyethoxy)-
6,7-Bis(2-methoxyethoxy)-4(3H)-quinazolinone
6,7-Di(2-methoxyethoxy)-3,4-dihydroquinazolin-4-one
6,7-Bis(2-methoxyethoxy)-3,4-dihydroquinazolin-4-one
6,7-Bis(2-methoxyethoxy)quinazolin-4(3H)-one
6,7-Bis(2-methoxyethoxy)-quinazoline-4(3H)-one
Identifiers:
SMILES:
COCCOc1cc2ncnc(O)c2cc1OCCOC
InChI:
InChI=1S/C14H18N2O5/c1-18-3-5-20-12-7-10-11(15-9-16-14(10)17)8-13(12)21-6-4-19-2/h7-9H,3-6H2,1-2H3,(H,15,16,17)
Key Properties
Melting Point
182 °C
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 | 294.31 g/mol | CAS Common Chemistry |
| 294.3070000000001 g/mol | RDKit | |
| 294.121571676 g/mol | RDKit | |
| Canonical SMILES | O=C1N=CNC2=CC(OCCOC)=C(OCCOC)C=C12 | CAS Common Chemistry |
| InChI | InChI=1S/C14H18N2O5/c1-18-3-5-20-12-7-10-11(15-9-16-14(10)17)8-13(12)21-6-4-19-2/h7-9H,3-6H2,1-2H3,(H,15,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=PMQWTUWLIGJTQD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 182 °C | CAS Common Chemistry |
| Name | 6,7-Bis(2-methoxyethoxy)quinazolin-4(3H)-one | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 82.93 Ų | RDKit |
| LogP | 1.3858 | RDKit |
| Molar Refractivity | 75.94480000000003 | RDKit |
