化学百科 / Organic Intermediate / Pharmaceutical Intermediates / Organic Intermediates

3-アミノクロトネートイソプロピル

CAS：14205-46-0
MW:143.18
MF：C7H13NO2

Isopropyl 3-aminocrotonate, with the chemical formula C7H13NO2 and CAS registry number 14205-46-0, is a compound known for its applications in organic synthesis. This colorless liquid, also referred to as Isopropyl 3-aminocrotonate, is characterized by its isopropyl, amino, and crotonate functional groups. It is commonly used as a reagent in the preparation of various organic compounds, offering a versatile platform for the introduction of isopropyl, amino, and crotonate moieties into different molecules. Isopropyl 3-aminocrotonate has been studied for its potential biological activities, including its antimicrobial and antifungal properties. Further research is being conducted to explore its potential applications in the pharmaceutical and agrochemical industries.

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名前と識別子
性質
安全文
MSDS情報
計算化学データ
関連する問題
実際の製品情報

1. 名前と識別子

1.1 商品名: 3-アミノクロトネートイソプロピル

1.2 同義語: ISOPROPYL 3-AMINOCROTONATE;3-Aminocrotonic acid isopropyl ester;3-AMINO-BUT-2-ENOIC ACID ISOPROPYL ESTER;1-methylethyl3-amino-2-butenoate;1-methylethyl3-aminocrotonate;3-amino-2-butenoicaci1-methylethylester;3-amino-crotonicaciisopropylester;Isopropyl3-amino-2-butenoate

1.3 CAS No.: 14205-46-0

1.4 CID: 11137274

1.5 EINECS番号: 604-269-0

1.6 分子式: C7H13NO2

1.7 Inchi: InChI=1S/C7H13NO2/c1-5(2)10-7(9)4-6(3)8/h4-5H,8H2,1-3H3/b6-4-

1.8 InchiKey: YCKAGGHNUHZKCL-XQRVVYSFSA-N

1.9 標準的な SMILES: CC(C)OC(=O)C=C(C)N

1.10 異性体 SMILES: CC(C)OC(=O)/C=C(/C)\N

2. 性質

2.1 融点: 19-23°C

2.2 沸点: 80°C / 1mmHg（点灯）

2.3 pKa: 5.36±0.70(Predicted)

3. 安全文

3.1 RTECS: EM9095000

3.2 安全と危険

RTECS	EM9095000
ストレージクラス	IRRITANT

4. MSDS情報

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1B

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H317 May cause an allergic skin reaction H319 Causes serious eye irritation
Precautionary statement(s)
Prevention	P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P272 Contaminated work clothing should not be allowed out of the workplace. P280 Wear protective gloves/protective clothing/eye protection/face protection. P264 Wash ... thoroughly after handling.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P333+P313 If skin irritation or rash occurs: Get medical advice/attention. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. 合成路線

14205-46-0Total: 1 合成路線

542-08-5 80 しいれ業者

14205-46-0 89 しいれ業者

6. 前駆体と製品

上位製品:

542-08-5

下流製品:

245727-71-3

75530-94-8

75530-60-8

245727-70-2

7. 計算化学データ

Molecular Weight：143.18g/mol
Molecular Formula：C₇H₁₃NO₂
Compound Is Canonicalized：True
Exact Mass：1.4
XLogP3-AA：143.094628657
Monoisotopic Mass：143.094628657
Complexity：150
Rotatable Bond Count：3
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：3
Topological Polar Surface Area：52.3
Heavy Atom Count：：10
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：1
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAACByhgAICCABABACIACTSSAAAAAAAAgAACAAAAEAABAAAIQACEAAAEAAAIUAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

8. Toltal 80 しいれ業者詳細を表示

Isopropyl 3-aminocrotonate CAS 14205-46-0

Wuhan Fortuna Chemical Co., Ltd.

^1YR

Tel: Update Time:2024/08/08

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Factory Supply 2-Butenoic acid, 3-amino-, 1-methylethyl ester

Amitychem Corporation

^1YR

Tel: Update Time:2023/06/28

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Dayang Chem (Hangzhou) Co., Ltd.

^1YR

Tel: Update Time:2024/06/17

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Hangzhou KieRay Chem Co., Ltd.

^1YR

Tel: Update Time:2024/05/22

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Career Henan Chemical Co

Tel: Update Time:2019/05/21

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9. 関連する問題

: What is the synthesis method of Isopropyl 3-aminocrotonate and its applications?Background and Overview[1] Isopropyl 3-aminocrotonate is an important chemical intermediate, especially as an intermediate for the antihypertensive drugs nimodipine and iradipine. It is also a crucial..

10. 実際の製品情報

1. 名前と識別子

1.1 商品名
1.2 同義語
1.3 CAS No.
1.4 EINECS(EC#)
1.5 分子式
1.6 Inchi
1.7 InchiKey
1.8 標準的な SMILES
1.9 異性体 SMILES

2. 性質

2.1 融点
2.2 沸点
2.3 pKa

3. 安全文

3.1 RTECS
3.2 安全と危険

4. MSDS情報

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