NeuroSensor 521 - ≥98% , CAS No.1428730-05-5

CAS: 1428730-05-5 Cat. No.: N1239947 Formula: C₂₁H₂₁NO₄ Molecular Weight: 351.4 EC Number: 806-266-1 PubChem CID: 86272181

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCN(CC)C1=CC2=C(C=C1)C(=C(C(=O)O2)C=O)C3=CC=C(C=C3)OC
• IUPAC Name: 7-(diethylamino)-4-(4-methoxyphenyl)-2-oxochromene-3-carbaldehyde
• InChIKey: GOYKALWTTJFRLM-UHFFFAOYSA-N
• INCHI: 1S/C21H21NO4/c1-4-22(5-2)15-8-11-17-19(12-15)26-21(24)18(13-23)20(17)14-6-9-16(25-3)10-7-14/h6-13H,4-5H2,1-3H3
• Isomeric SMILES: CCN(CC)C1=CC2=C(C=C1)C(=C(C(=O)O2)C=O)C3=CC=C(C=C3)OC
• WGK Germany: 3
• PubChem CID: 86272181
• Molecular Weight: 351.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Neoflavonoids
      • Subclass Neoflavones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Neoflavonoids
• Subclass: Neoflavones
• Intermediate Tree Nodes: Not available
• Direct Parent: Neoflavones
• Alternative Parents: Coumarins and derivatives 1-benzopyrans Phenoxy compounds Methoxybenzenes Dialkylarylamines Anisoles Pyranones and derivatives Aryl-aldehydes Alkyl aryl ethers Heteroaromatic compounds Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-phenylcoumarin - Coumarin - Benzopyran - 1-benzopyran - Anisole - Phenoxy compound - Phenol ether - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Methoxybenzene - Aryl-aldehyde - Pyranone - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Pyran - Heteroaromatic compound - Tertiary amine - Lactone - Oxacycle - Organoheterocyclic compound - Ether - Hydrocarbon derivative - Amine - Organic nitrogen compound - Organic oxide - Aldehyde - Organooxygen compound - Organic oxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as neoflavones. These are neoflavonoids with a structure based on the 4-phenylcoumarin skeleton.
• 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

Chemical and Physical Properties

• Molecular Weight: 351.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 351.147 Da
• Monoisotopic Mass: 351.147 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 546.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Frequently Asked Questions

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1428730-05-5, the molecular formula is C21H21NO4, and the molecular weight is 351.4 g/mol. InChIKey GOYKALWTTJFRLM-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.