(E)-4-Aminocinnamic Acid - ≥98% , CAS No.17570-30-8

CAS: 17570-30-8 Cat. No.: E305194 Formula: C₉H₉NO₂ Molecular Weight: 163.18

GRADE & PURITY ≥98%

Synonyms

(E)-3-(4-aminophenyl)acrylicacid|3-(4-Aminophenyl)-2-propenoic acid #|4-Amino-zimtsaure|2-Propenoicacid, 3-(4-aminophenyl)-, (2E)-|2-Propenoic acid, 3-(4-aminophenyl)-|(2E)-3-(4-aminophenyl)prop-2-enoic acid|(2E)-3-(4-Aminophenyl)-2-propenoic acid|4-Aminocinnamic acid; NSC 1780|(e)-4-aminocinnamic acid|3-(4-AMINOPHENYL)-2-PROPENOIC ACID|(E)-3-(4-aminophenyl)-2-propenoic acid|(E)-3-(4-aminophenyl)prop-2-enoic acid|3-(4-Aminophenyl)acrylic Acid|Cinnamic acid, 4-amino-, trans-|(E)-3-(4-aminophenyl)acrylic acid|p-Aminocinnamic acid|4-Aminocinnamic acid

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

(E)-3-(4-aminophenyl)acrylicacid | 3-(4-Aminophenyl)-2-propenoic acid # | 4-Amino-zimtsaure | 2-Propenoicacid, 3-(4-aminophenyl)-, (2E)- | 2-Propenoic acid, 3-(4-aminophenyl)- | (2E)-3-(4-aminophenyl)prop-2-enoic acid | (2E)-3-(4-Aminophenyl)-2-propenoic acid | 4-Aminocinnamic acid; NSC 1780 | (e)-4-aminocinnamic acid | 3-(4-AMINOPHENYL)- Show more

Specifications & Purity

≥98%

Storage

Room temperature,Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

528753145

Canonical Smiles

C1=CC(=CC=C1C=CC(=O)O)N

IUPAC Name

(E)-3-(4-aminophenyl)prop-2-enoic acid

InChIKey

JOLPMPPNHIACPD-ZZXKWVIFSA-N

INCHI

1S/C9H9NO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,10H2,(H,11,12)/b6-3+

Isomeric SMILES

C1=CC(=CC=C1/C=C/C(=O)O)N

Molecular Weight

163.18

Reaxy-Rn

1817838

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1817838&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Cinnamic acids and derivatives
      • Subclass Cinnamic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Cinnamic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acids
• Alternative Parents: Styrenes Aniline and substituted anilines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid - Aniline or substituted anilines - Styrene - Monocyclic benzene moiety - Benzenoid - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Amine - Organooxygen compound - Organonitrogen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 163.170 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 163.063 Da
• Monoisotopic Mass: 163.063 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 181.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1