(E)-3-Nitrocinnamic Acid - ≥98% , CAS No.1772-76-5

CAS: 1772-76-5 Cat. No.: E404774 Molecular Weight: 193.16

GRADE & PURITY ≥98%

Synonyms

3-Nitrocinnamic acid|555-68-0|m-Nitrocinnamic acid|1772-76-5|trans-3-Nitrocinnamic acid|3-Nitrobenzenepropenoic acid|Cinnamic acid, m-nitro|(E)-3-(3-nitrophenyl)acrylic acid|(2E)-3-(3-nitrophenyl)prop-2-enoic acid|(E)-3-(3-nitrophenyl)prop-2-enoic acid|(2

Storage

Room temperature

Specifications

Synonyms

3-Nitrocinnamic acid | 555-68-0 | m-Nitrocinnamic acid | 1772-76-5 | trans-3-Nitrocinnamic acid | 3-Nitrobenzenepropenoic acid | Cinnamic acid, m-nitro | (E)-3-(3-nitrophenyl)acrylic acid | (2E)-3-(3-nitrophenyl)prop-2-enoic acid | (E)-3-(3-nitrophenyl)prop-2-enoic acid | (2

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)[N+](=O)[O-])C=CC(=O)O
• IUPAC Name: (E)-3-(3-nitrophenyl)prop-2-enoic acid
• InChIKey: WWXMVRYHLZMQIG-SNAWJCMRSA-N
• INCHI: 1S/C9H7NO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6H,(H,11,12)/b5-4+
• Isomeric SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])/C=C/C(=O)O
• Molecular Weight: 193.16
• Reaxy-Rn: 1872713
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1872713&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: Nitrobenzenes Styrenes Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid - Nitrobenzene - Nitroaromatic compound - Styrene - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxoazanium - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - 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: C-nitro compound

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

Associated Targets(non-human)

Hcar2 Hydroxycarboxylic acid receptor 2 (55 Activities)

Discover Target: Hcar2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Slightly soluble in Alcohol
• Melt Point(°C): 205 °C
• Molecular Weight: 193.160 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 193.038 Da
• Monoisotopic Mass: 193.038 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 256.000
• 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