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| CAS No.: | 183321-74-6 |
|---|---|
| Name: | Erlotinib |
| Article Data: | 44 |
| Molecular Structure: | |
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| Formula: | C22H23N3O4 |
| Molecular Weight: | 393.442 |
| Synonyms: | Erlotinib base;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;4-Quinazolinamine, N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-,;Taizhou hikong chemical sell Erlotinib;Erlotinib & its intermediates;N-(3-Ethynylphenyl)[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amine; |
| EINECS: | 689-196-2 |
| Density: | 1.247 g/cm3 |
| Melting Point: | 223 - 228oC |
| Boiling Point: | 553.6 °C at 760 mmHg |
| Flash Point: | 288.6 °C |
| Appearance: | white to off-white powder |
| Safety: | 24/25 |
| PSA: | 74.73000 |
| LogP: | 3.47810 |
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- 211914-50-0N-[[2-[[[4-(Aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-(2-pyridinyl)-beta-alanine ethyl ester hydrochloride
- 240444-70-62,3,5,6-Tetrafluor-4-(methoxymethyl)benzyl-2,2-dimethyl-3-(prop-1-en-1-yl)cyclopropancarboxylat
- 54060-30-9
3-acetylenephenylamine
- 183322-18-1
4-chloro-6,7-bis(2-methoxyethoxy)quinazoline
- 183321-74-6
erlotinib
| Conditions | Yield |
|---|---|
| In isopropyl alcohol Concentration; Reflux; | 96.6% |
| In isopropyl alcohol Temperature; Reflux; | 96.6% |
| In isopropyl alcohol at 20℃; Concentration; Temperature; Reflux; | 96.6% |
- 183319-69-9
erlotinib hydrochloride
- 183321-74-6
erlotinib
| Conditions | Yield |
|---|---|
| With sodium hydroxide In water pH=5 - 12; Product distribution / selectivity; | 96.3% |
| With ammonia In water for 2h; pH=9.4; Product distribution / selectivity; | 94.3% |
| With sodium hydroxide In water; ethyl acetate at 20℃; Product distribution / selectivity; |
- 950596-59-5
N′-[2-cyano-4,5-{bis(2-methoxyethoxy)phenyl}]-N,N-dimethylformamidine
- 54060-30-9
3-acetylenephenylamine
- 183321-74-6
erlotinib
| Conditions | Yield |
|---|---|
| With acetic acid In N,N-dimethyl-formamide at 125℃; for 1h; | 91.5% |
| With acetic acid In toluene at 125 - 130℃; | 66% |
| With acetic acid at 125 - 130℃; for 3h; | 66% |
| Stage #1: N′-[2-cyano-4,5-{bis(2-methoxyethoxy)phenyl}]-N,N-dimethylformamidine; 3-acetylenephenylamine With acetic acid at 125℃; for 3h; Stage #2: With sodium hydrogencarbonate In water at 0℃; |
- 950596-58-4
2-amino-4,5-bis-(2-methoxyethoxy)-benzonitrile
- 183321-74-6
erlotinib
| Conditions | Yield |
|---|---|
| With toluene-4-sulfonic acid In toluene at 110℃; for 5h; Temperature; Solvent; | 88.2% |
- 179688-29-0
6,7-bis(2-methoxyethoxy)-3,4-dihydroquinazolin-4-one
- 54060-30-9
3-acetylenephenylamine
- 183321-74-6
erlotinib
| Conditions | Yield |
|---|---|
| With titanium tetrachloride; methoxybenzene In 1,4-dioxane for 4h; Inert atmosphere; Reflux; | 82% |
| Stage #1: 6,7-bis(2-methoxyethoxy)-3,4-dihydroquinazolin-4-one With triethylamine; trichlorophosphate In toluene at 20 - 65℃; Inert atmosphere; Stage #2: 3-acetylenephenylamine In isopropyl alcohol; toluene for 2.5h; Inert atmosphere; | 64% |
- 1312937-41-9
6,7-bis(2-methoxyethoxy)-4-methoxyquinazoline
- 54060-30-9
3-acetylenephenylamine
- 183321-74-6
erlotinib
| Conditions | Yield |
|---|---|
| Stage #1: 3-acetylenephenylamine In tetrahydrofuran; toluene at 0℃; for 0.5h; Inert atmosphere; Stage #2: 6,7-bis(2-methoxyethoxy)-4-methoxyquinazoline In tetrahydrofuran; toluene at 20℃; for 4h; Product distribution / selectivity; | 70% |
| Stage #1: 3-acetylenephenylamine With n-butyllithium In tetrahydrofuran; toluene at 0℃; Inert atmosphere; Stage #2: 6,7-bis(2-methoxyethoxy)-4-methoxyquinazoline In tetrahydrofuran; toluene at 0 - 20℃; for 4.16667h; Product distribution / selectivity; | 70% |
- 80407-68-7
3,4-bis(2-methoxyethoxy) benzonitrile
- 183321-74-6
erlotinib
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1.1: nitric acid / acetic acid / 4 h / 0 °C 2.1: sodium dithionite / water / 3 h / 50 °C 2.2: 0.5 h / 65 °C 3.1: acetic acid; N,N-dimethyl-formamide dimethyl acetal / toluene / 4 h / 105 °C 4.1: acetic acid / toluene / 5 h / 60 °C 5.1: toluene / 5 h / 125 °C View Scheme | |
| Multi-step reaction with 4 steps 1.1: nitric acid / acetic acid / 4 h / 0 °C 2.1: sodium dithionite / water / 3 h / 50 °C 2.2: 0.5 h / 65 °C 3.1: acetic acid; N,N-dimethyl-formamide dimethyl acetal / toluene / 4 h / 105 °C 4.1: acetic acid / toluene / 125 - 130 °C View Scheme | |
| Multi-step reaction with 4 steps 1.1: acetic acid / 20 °C 1.2: 5 - 55 °C 2.1: palladium on activated charcoal; hydrogen / ethanol / 2.5 h / 20 °C / 2585.81 Torr 3.1: 3 h / 20 °C / Reflux 4.1: acetic acid / 2 h / Reflux View Scheme |
- 236750-65-5
2-nitro-4,5-bis(2-methoxyethoxy)benzonitrile
- 183321-74-6
erlotinib
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: sodium dithionite / water / 3 h / 50 °C 1.2: 0.5 h / 65 °C 2.1: acetic acid; N,N-dimethyl-formamide dimethyl acetal / toluene / 4 h / 105 °C 3.1: acetic acid / toluene / 5 h / 60 °C 4.1: toluene / 5 h / 125 °C View Scheme | |
| Multi-step reaction with 3 steps 1.1: sodium dithionite / water / 3 h / 50 °C 1.2: 0.5 h / 65 °C 2.1: acetic acid; N,N-dimethyl-formamide dimethyl acetal / toluene / 4 h / 105 °C 3.1: acetic acid / toluene / 125 - 130 °C View Scheme | |
| Multi-step reaction with 3 steps 1: sodium dithionite / water / 2.5 h / 50 °C 2: acetic acid / toluene / 3 h / 105 °C / Dean-Stark 3: acetic acid / 3 h / 125 - 130 °C View Scheme | |
| Multi-step reaction with 4 steps 1: hydrazine hydrate / water / 3 h / 20 - 30 °C 2: trifluoroacetic acid / ethyl acetate / 4 h / Reflux 3: trichlorophosphate; N,N-dimethyl-formamide / ethyl acetate / 2 h / 70 °C / Inert atmosphere 4: ethanol / 3 h / 40 - 70 °C View Scheme | |
| Multi-step reaction with 3 steps 1: palladium on activated charcoal; hydrogen / ethanol / 2.5 h / 20 °C / 2585.81 Torr 2: 3 h / 20 °C / Reflux 3: acetic acid / 2 h / Reflux View Scheme |
- 183321-74-6
erlotinib
| Conditions | Yield |
|---|---|
| In toluene at 125℃; for 5h; | 47 g |
- 183321-74-6
erlotinib
| Conditions | Yield |
|---|---|
| Multi-step reaction with 8 steps 1.1: water; potassium hydroxide / methanol / 4 h / 20 °C 2.1: urea / 0.5 h / 220 °C 3.1: phosphorus pentoxide / 5,5-dimethyl-1,3-cyclohexadiene / 18 h / Reflux 4.1: nitric acid / acetic acid / 4 h / 0 °C 5.1: sodium dithionite / water / 3 h / 50 °C 5.2: 0.5 h / 65 °C 6.1: acetic acid; N,N-dimethyl-formamide dimethyl acetal / toluene / 4 h / 105 °C 7.1: acetic acid / toluene / 5 h / 60 °C 8.1: toluene / 5 h / 125 °C View Scheme | |
| Multi-step reaction with 7 steps 1.1: water; potassium hydroxide / methanol / 4 h / 20 °C 2.1: urea / 0.5 h / 220 °C 3.1: phosphorus pentoxide / 5,5-dimethyl-1,3-cyclohexadiene / 18 h / Reflux 4.1: nitric acid / acetic acid / 4 h / 0 °C 5.1: sodium dithionite / water / 3 h / 50 °C 5.2: 0.5 h / 65 °C 6.1: acetic acid; N,N-dimethyl-formamide dimethyl acetal / toluene / 4 h / 105 °C 7.1: acetic acid / toluene / 125 - 130 °C View Scheme |
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Specification
1. Introduction of Erlotinib
Erlotinib, with the IUPAC Name of N-(3-Ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine, is one kind of white or off-white crystalline powder. Its classification code are Enzyme Inhibitors and Protein Kinase Inhibitors. And it belongs to the Product Categories which include Erlotinib; Pharmaceutical intermediate. Erlotinib is used to be a antineoplastic drug.
2. Properties of Erlotinib
(1)Molecular Weight: 393.435720 g/mol; (2)Molar Refractivity: 110.06 cm3; (3)Molar Volume: 315.4 cm3; (4)Density: 1.24 g/cm3; (5)Flash Point: 288.6 °C ; (6)Index of Refraction: 1.614; (7)Polarizability: 43.63×10-24cm3 ; (8)Surface Tension: 59.9 dyne/cm ; (9)Enthalpy of Vaporization: 83.44 kJ/mol ; (10)Boiling Point: 553.6 °C at 760 mmHg ; (11)Vapour Pressure: 2.69E-12 mmHg at 25°C。
3. Structure Descriptors of Erlotinib
You could convert the following datas into the molecular structure:
(1).Canonical SMILES: COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC
(2).InChI: InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
(3).InChIKey: AAKJLRGGTJKAMG-UHFFFAOYSA-N