6,7-Methylenedioxy-4-isocyanatomethylcoumarin [for HPLC Labeling] - ≥98%(N) , CAS No.97744-89-3

CAS: 97744-89-3 Cat. No.: M158664 Molecular Weight: 245.19 EC Number: 678-607-0

GRADE & PURITY ≥98%(N)

Synonyms

SCHEMBL7731593 | 6,7-Methylenedioxy-4-isocyanatomethylcoumarin [for HPLC Labeling] | 8-(Isocyanatomethyl)-2H,6H-[1,3]dioxolo[4,5-g][1]benzopyran-6-one | 8-(isocyanatomethyl)-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one | DTXSID40659930 | M0879 | 4,7-Methylenedi

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

SCHEMBL7731593 | 6, 7-Methylenedioxy-4-isocyanatomethylcoumarin [for HPLC Labeling] | 8-(Isocyanatomethyl)-2H, 6H-[1, 3]dioxolo[4, 5-g][1]benzopyran-6-one | 8-(isocyanatomethyl)-2H, 6H-[1, 3]dioxolo[4, 5-g]chromen-6-one | DTXSID40659930 | M0879 | 4, 7-Methylenedi

Specifications & Purity

≥98%(N)

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(N)

Names and Identifiers

• Canonical Smiles: C1OC2=C(O1)C=C3C(=C2)C(=CC(=O)O3)CN=C=O
• IUPAC Name: 8-(isocyanatomethyl)-[1,3]dioxolo[4,5-g]chromen-6-one
• InChIKey: WIZBKPDCGYLOMY-UHFFFAOYSA-N
• INCHI: 1S/C12H7NO5/c14-5-13-4-7-1-12(15)18-9-3-11-10(2-8(7)9)16-6-17-11/h1-3H,4,6H2
• Isomeric SMILES: C1OC2=C(O1)C=C3C(=C2)C(=CC(=O)O3)CN=C=O
• Molecular Weight: 245.19
• Reaxy-Rn: 53961028
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=53961028&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Coumarins and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarins and derivatives
• Alternative Parents: 1-benzopyrans Benzodioxoles Pyranones and derivatives Benzenoids Heteroaromatic compounds Lactones Isocyanates Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Acetals Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - 1-benzopyran - Benzodioxole - Pyranone - Pyran - Benzenoid - Heteroaromatic compound - Lactone - Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Oxacycle - Acetal - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
• 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

• Sensitivity: Moisture Sensitive,Heat Sensitive
• Molecular Weight: 245.190 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 245.032 Da
• Monoisotopic Mass: 245.032 Da
• Topological Polar Surface Area: 74.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 440.000
• 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