ETHYL 1-(4-AMINOPHENYL)-5-METHYL-1H-PYRAZOLE-4-CARBOXYLATE
- Название IUPAC：ethyl 1-(4-aminophenyl)-5-methylpyrazole-4-carboxylate
- Регистрационный номер CAS: 260046-88-6
- Молекулярный вес：245.28
1. Названия и идентификаторы
- 1.1 Название продукта
- ETHYL 1-(4-AMINOPHENYL)-5-METHYL-1H-PYRAZOLE-4-CARBOXYLATE
- 1.2 Синонимы
ETHYL 1-(4-AMINOPHENYL)-5-METHYL-1H-PYRAZOLE-4-CARBOXYLATE
- 1.3 Регистрационный номер CAS
- 260046-88-6
- 1.4 CID
- 2741478
- 1.5 Молекулярная формула
- C13H15N3O2 (isomer)
- 1.6 Inchi
- InChI=1S/C13H15N3O2/c1-3-18-13(17)12-8-15-16(9(12)2)11-6-4-10(14)5-7-11/h4-8H,3,14H2,1-2H3
- 1.7 InchiKey
- ZYALVCIJPGMKHB-UHFFFAOYSA-N
- 1.8 Канонические SMILES
- CCOC(=O)C1=C(N(N=C1)C2=CC=C(C=C2)N)C
- 1.9 Изомеры SMILES
- CCOC(=O)C1=C(N(N=C1)C2=CC=C(C=C2)N)C
2. Свойства
- 2.1 Плотность
- 1.23
- 2.2 Температура плавления
- 91 °C
- 2.3 Температура кипения
- 396.8°Cat760mmHg
- 2.4 Показатель преломления
- 1.6
- 2.5 Температура вспышки
- 193.8°C
- 2.6 PSA
- 70.14000
- 2.7 logP
- 2.52080
3. Информация MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
4. Путь синтеза
260046-88-6Total: 1 Путь синтеза
6. Вычислительные химические данные
- Молекулярный вес: 245.28g/mol
- Молекулярная формула: C13H15N3O2
- Compound Is Canonicalized: True
- XLogP3-AA: 1.8
- Exact Mass: 245.116426730
- Monoisotopic Mass: 245.116426730
- Complexity: 290
- Rotatable Bond Count: 4
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Topological Polar Surface Area: 70.1
- Heavy Atom Count: 18
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccBzMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgAYAAAADAjhngY+yJJIBACqAzT3TACSBCAlggAYmCEwbNgIJvrA8dmGtYhmmADI6ccQAAAIAACAAAAAAAAAAQAAAAAAAAAAAAAAAA==
7. Рекомендуемые поставщики
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- Products:bulk commodities, lab agents, intermediates & fragments, special chemicals, agro-chemicals, APIs, natural ingredients
- Tel:86-25-83697070
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- Products:Shanghai Hope Chem Co., Ltd. was founded in 2014 with registered capital of RMB 2 million Yuan.
- Tel:86-21-61723543
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8. Связанная информация о продукте
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