Coumarin-d4 - ≥98 atom% D4,≥98% , CAS No.185056-83-1

CAS: 185056-83-1 Cat. No.: C357823 Formula: C₉H₂D₄O₂ Molecular Weight: 150.15 EC Number: 881-990-9

GRADE & PURITY ≥98 atom% D4,≥98%

Synonyms

(5,6,7,8-~2~H_4_)-2H-1-Benzopyran-2-one | 5,6,7,8-tetradeuteriochromen-2-one | AKOS015910487 | MS-22846 | Coumarin D4 (5,6,7,8 D4) 100 microg/mL in Acetone | 2H-1-Benzopyran-2-one-5,6,7,8-d4 | 2H-1-Benzopyran-2-one-5,6,7,8-d4 (9CI); Coumarin 5,6,7,8-D4; C

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Coumarin-d4 is labelled Coumarin . Pharmaceutic aid (flavor). Found in tonka beans, levender oil, woodruff, sweet clover.

Specifications

Synonyms

(5,6,7,8-~2~H_4_)-2H-1-Benzopyran-2-one | 5,6,7,8-tetradeuteriochromen-2-one | AKOS015910487 | MS-22846 | Coumarin D4 (5,6,7,8 D4) 100 microg/mL in Acetone | 2H-1-Benzopyran-2-one-5,6,7,8-d4 | 2H-1-Benzopyran-2-one-5,6,7,8-d4 (9CI); Coumarin 5,6,7,8-D4; C

Specifications & Purity

≥98 atom% D4,≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Action Type

INHIBITOR

Purity

≥98 atom% D4,≥98%

Names and Identifiers

• Pubchem Sid: 508817121
• Canonical Smiles: C1=CC=C2C(=C1)C=CC(=O)O2
• IUPAC Name: 5,6,7,8-tetradeuteriochromen-2-one
• InChIKey: ZYGHJZDHTFUPRJ-RHQRLBAQSA-N
• INCHI: 1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H/i1D,2D,3D,4D
• Isomeric SMILES: [2H]C1=C(C(=C2C(=C1[2H])C=CC(=O)O2)[2H])[2H]
• RTECS: GN4200000
• UN Number: 2811
• Packing Group: III
• Molecular Weight: 150.15
• Reaxy-Rn: 383644
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=383644&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 Pyranones and derivatives Benzenoids Heteroaromatic compounds Lactones Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - 1-benzopyran - Benzopyran - Pyranone - Benzenoid - Pyran - Heteroaromatic compound - Lactone - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen 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

• Solubility: Soluble in chloroform, and methanol.
• x_refractive_index: n20D1.60 (Predicted)
• x_boil_point_char: 298.00° C at 760 mmHg (Predicted)
• x_melt_point_char: 61-62° C
• Molecular Weight: 150.170 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 150.062 Da
• Monoisotopic Mass: 150.062 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 196.000
• Isotope Atom Count: 4
• 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