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CAS No.: | 13794-72-4 |
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Name: | 6,7-Dimethoxy-3,4-dihydroquinazoline-4-one |
Article Data: | 137 |
Molecular Structure: | |
Formula: | C10H10N2O3 |
Molecular Weight: | 206.201 |
Synonyms: | 4(1H)-Quinazolinone,6,7-dimethoxy- (9CI);6,7-Dimethoxy-4(3H)-quinazolinone;6,7-Dimethoxy-4-quinazolone;6,7-Dimethoxyquinazoline-4(3H)-one;6,7-Dimethoxyquinazoline-4-one;6,7-Dimethoxy-1H-quinazolin-4-one; |
EINECS: | 635-063-9 |
Density: | 1.33 g/cm3 |
Melting Point: | 309-311 °C |
Boiling Point: | 374.1 °C at 760 mmHg |
Flash Point: | 180.1 °C |
Appearance: | White to off-white crystalline powder |
Hazard Symbols: | Xn,Xi |
Risk Codes: | 20/21/22-36/37/38 |
Safety: | 26-37/39 |
PSA: | 64.21000 |
LogP: | 0.94030 |
methyl 2-amino-4,5-dimethoxybenzoate
3H-6,7-dimethoxyquinazolin-4-one
Conditions | Yield |
---|---|
With sodium methylate; formamide In methanol; N,N-dimethyl-formamide for 10h; Heating; | 97% |
formamidine acetic acid
2-Amino-4,5-dimethoxybenzoic acid
3H-6,7-dimethoxyquinazolin-4-one
Conditions | Yield |
---|---|
In dimethyl sulfoxide at 140 - 170℃; | 95.7% |
In 2-methoxy-ethanol at 125℃; for 8h; | 89.5% |
Stage #1: formamidine acetic acid; 2-Amino-4,5-dimethoxybenzoic acid In ethyl methyl ether Reflux; Stage #2: With ammonium hydroxide In water | 89% |
2-carboethoxy-4,5-dimethoxyaniline
formamide
3H-6,7-dimethoxyquinazolin-4-one
Conditions | Yield |
---|---|
at 165 - 170℃; | 95% |
at 168 - 170℃; Inert atmosphere; | 89% |
at 165 - 170℃; for 6h; Inert atmosphere; | 73.2% |
formamide
2-Amino-4,5-dimethoxybenzoic acid
3H-6,7-dimethoxyquinazolin-4-one
Conditions | Yield |
---|---|
at 110 - 115℃; for 3h; | 94.45% |
at 140 - 145℃; for 4h; | 93% |
at 150℃; | 89% |
methyl 2-amino-4,5-dimethoxybenzoate
formamide
3H-6,7-dimethoxyquinazolin-4-one
Conditions | Yield |
---|---|
With ammonia; acetic acid at 150℃; for 2h; Product distribution / selectivity; | 93% |
With ammonium acetate at 150℃; for 2h; Product distribution / selectivity; | 92.1% |
With formic acid at 145℃; for 18h; | 91% |
ammonium formate
2-Amino-4,5-dimethoxybenzoic acid
3H-6,7-dimethoxyquinazolin-4-one
Conditions | Yield |
---|---|
With trimethyl orthoformate In methanol at 70℃; for 4h; Reflux; | 93% |
With trimethyl orthoformate In methanol at 70℃; for 4h; | 93% |
6,7-dimethoxy-4-chloroquinazoline
3H-6,7-dimethoxyquinazolin-4-one
Conditions | Yield |
---|---|
With potassium hydroxide In tetrahydrofuran; water at 75℃; for 24h; | 91% |
2-Amino-4,5-dimethoxybenzoic acid
formamidine
3H-6,7-dimethoxyquinazolin-4-one
Conditions | Yield |
---|---|
In 2-methoxy-ethanol at 100℃; | 88% |
6,7-dimethoxy-N,N-quinazoline
3H-6,7-dimethoxyquinazolin-4-one
Conditions | Yield |
---|---|
With ammonium cerium (IV) nitrate; acetic acid In water | 86% |
With peracetic acid; sulfuric acid In ethanol at 60℃; for 4h; Solvent; Reagent/catalyst; | 83% |
With ammonium cerium (IV) nitrate; acetic acid In water at 20℃; for 0.0833333h; |
Conditions | Yield |
---|---|
With [Cp*Ir(2,2′-bpyO)(H2O)]; caesium carbonate at 130℃; for 2h; Microwave irradiation; Green chemistry; | 86% |
With [Cp*Ir(2,2'-bpyO)(H2O)]; caesium carbonate at 130℃; for 2h; Inert atmosphere; Microwave irradiation; | 86% |
With oxygen; copper(II) acetate monohydrate; caesium carbonate at 110℃; for 6h; | 49% |
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IUPAC Name: 6,7-Dimethoxy-1H-quinazolin-4-one
Synonyms of 6,7-Dimethoxy-3,4-dihydroquinazoline-4-one (CAS NO.13794-72-4): 6,7-Dimethoxy-1H-quinazolin-4-one ; 6,7-Dimethoxy-4(3H)-quinazolinone ; 4(1H)-Quinazolinone,6,7-dimethoxy- (9CI)
CAS NO: 13794-72-4
Molecular Formula: C10H10N2O3
Molecular Weight: 206.20
Molecular Structure:
H bond acceptors: 5
H bond donors: 1
Freely Rotating Bonds: 2
Polar Surface Area: 51.13 Å2
Index of Refraction: 1.6
Molar Refractivity: 52.89 cm3
Molar Volume: 154.5 cm3
Surface Tension: 44.6 dyne/cm
Density: 1.33 g/cm3
Flash Point: 180.1°C
Melting point: 309-311°C
Enthalpy of Vaporization: 62.15 kJ/mol
Boiling Point: 374.1 °C at 760 mmHg
Vapour Pressure: 8.53E-06 mmHg at 25°C
SMILES: O=C2\N=C/Nc1cc(OC)c(OC)cc12
InChI: InChI=1/C10H10N2O3/c1-14-8-3-6-7(4-9(8)15-2)11-5-12-10(6)13/h3-5H,1-2H3,(H,11,12,13)
InChIKey: DMSRMHGCZUXCMJ-UHFFFAOYAF
Std. InChI: InChI=1S/C10H10N2O3/c1-14-8-3-6-7(4-9(8)15-2)11-5-12-10(6)13/h3-5H,1-2H3,(H,11,12,13)
Std. InChIKey: DMSRMHGCZUXCMJ-UHFFFAOYSA-N
Product Categories of 6,7-Dimethoxy-3,4-dihydroquinazoline-4-one (CAS NO.13794-72-4): blocks;Heterocycles;Quinolines;pharmacetical;Tinibs;Intermediates;Intermediates & Fine Chemicals;Pharmaceuticals
6,7-Dimethoxy-3,4-dihydroquinazoline-4-one (CAS NO.13794-72-4) is used ad Gefitinib intermediate.
Safety Information about 6,7-Dimethoxy-3,4-dihydroquinazoline-4-one (CAS NO.13794-72-4):
Hazard Codes:Xn,Xi
Risk Statements: 20/21/22-36/37/38
R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 26-37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S37/39: Wear suitable gloves and eye/face protection.
Hazard Note: Irritant
HazardClass: IRRITANT