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Isopropyl 3-aminocrotonate structure

Isopropyl 3-aminocrotonate
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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1. Names and Identifiers
1.1 Name
Isopropyl 3-aminocrotonate
1.2 Synonyms
2-Butenoic acid, 3-amino-, 1-methylethyl ester, (2Z)-; 3-amino-2-butenoic acid 1-methylethyl ester; 3-Amino-2-butenoic Acid Isopropyl Ester; 3-Aminobutenoic acid isopropylester; 3-Aminocrotonic Acid Isopropyl Ester; BETA-AMINOCROTONIC ACID ISOPROPYL ESTER; Isopropy1-3-aminocrotomate; Isopropyl (2Z)-3-amino-2-butenoate; Isopropyl (2Z)-3-aminobut-2-enoate; Isopropyl 3-Amino-2-butenoate; Isopropyl 3-aminobut-2-enoate; ISOPROPYL 3-AMINOCROTONATE(3-AMINOCROTONIC ACID ISOPROPYL ESTER); Isopropyl aminocrotonate; isopropylbeta-aminocrotonate; MFCD00134272;
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1.3 CAS No.
14205-46-0
1.4 CID
11137274
1.5 EINECS
604-269-0
1.6 Molecular Formula
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 InChkey
YCKAGGHNUHZKCL-XQRVVYSFSA-N
1.9 Canonical Smiles
CC(C)OC(=O)C=C(C)N
1.10 Isomers Smiles
CC(C)OC(=O)/C=C(/C)\N
2. Properties
2.1 Appearance
Colorless to Light yellow clear liquid
2.2 Chemical Properties
Colourless Liquid
2.3 pKa
5.36±0.70(Predicted)
2.4 StorageTemp
under inert gas (nitrogen or Argon) at 2–8 °C
3. Use and Manufacturing
3.1 Description

Isopropyl 3-aminocrotonate, with the chemical formula C7H13NO2, has the CAS number 14205-46-0. It appears as a colorless liquid with a faint odor. The basic structure of Isopropyl 3-aminocrotonate consists of an isopropyl group, an amino group, and a crotonate group. This compound is soluble in organic solvents but sparingly soluble in water. Isopropyl 3-aminocrotonate should be handled with caution as it may cause irritation to the skin and eyes. It is important to avoid ingestion or inhalation of this chemical. Safety precautions should be taken to prevent its release into the environment.

Applicable Fields

Pharmaceuticals: Isopropyl 3-aminocrotonate is used in the pharmaceutical industry as an intermediate in the synthesis of various compounds. Its purpose in this field involves its ability to react with other chemicals to form desired pharmaceutical products. The mechanism of action in pharmaceutical synthesis involves the formation of new chemical bonds and the modification of molecular structures.

Organic Chemistry: This compound is also utilized in organic chemistry research and synthesis. Its purpose in this field involves its reactivity and ability to participate in various chemical reactions. The mechanism of action in organic chemistry involves the interaction of Isopropyl 3-aminocrotonate with other reagents to form new compounds or functional groups.

Storage

Conditions: Store in a cool and dry place.

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4. Safety and Handling
4.1 Safety
Moderately toxic by ingestion. Low toxicity by inhalation. A mild skin and eye irritant. When heated to decomposition it emits toxic vapors of NOx.
5. MSDS

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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6. Synthesis Route
14205-46-0Total: 1 Synthesis Route
 
542-08-5
542-08-5 80 Suppliers
 
14205-46-0
14205-46-0 89 Suppliers
7. Precursor and Product
precursor:
542-08-5
542-08-5
product:
245727-71-3
245727-71-3
75530-94-8
75530-94-8
75530-60-8
75530-60-8
245727-70-2
245727-70-2
8. Computed Properties
  • 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==
9.Other Information
Chemical Properties
Colourless Liquid
Hazard
Moderately toxic by ingestion. Low toxicity by inhalation. A mild skin and eye irritant.
Uses
Isopropyl 3-Aminocrotonate (cas# 14205-46-0) is a compound useful in organic synthesis.
10. Toltal 80 Suppliers View more
Isopropyl 3-aminocrotonate CAS 14205-46-0
Wuhan Fortuna Chemical Co., Ltd.
 1YR   China
Tel: Update Time:2024/08/08
inquire
Factory Supply 2-Butenoic acid, 3-amino-, 1-methylethyl ester
Amitychem Corporation
 1YR   China
Tel: Update Time:2023/06/28
inquire
beta-Aminocrotonic acid isopropyl ester
Dayang Chem (Hangzhou) Co., Ltd.
 1YR   China
Tel: Update Time:2024/06/17
inquire
Isopropyl 3-aminocrotonate
Hangzhou KieRay Chem Co., Ltd.
 1YR   China
Tel: Update Time:2024/05/22
inquire
Isopropyl 3-aminocrotonate
Career Henan Chemical Co
  China
Tel: Update Time:2019/05/21
inquire
11. Related Questions
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..
12. Realated Product Infomation
 
1. Names and Identifiers
2. Properties
3. Use and Manufacturing
4. Safety and Handling
5. Msds
6. Synthesis Route
7. Precursor and Product
8. Computational chemical data
9. Other Information
10. Toltal 80 Suppliers
11. Related Questions
12. Realated Product Infomation
 
 
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