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

CAS: 185056-83-1 Cat. No.: C357823 Formule: C₉H₂D₄O₂ Poids moléculaire: 150.15 Numéro CE: 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

Vue d’ensemble

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

Specifications

Synonymes

(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

Spécifications et pureté

≥98 atom% D4,≥98%

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

INHIBITOR

Pureté

≥98 atom% D4,≥98%

Noms et identifiants

• Pubchem Sid: 508817121
• Sourires canoniques: 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
• Isomères SMILES: [2H]C1=C(C(=C2C(=C1[2H])C=CC(=O)O2)[2H])[2H]
• RTECS: GN4200000
• Numéro ONU: 2811
• Groupe d'emballage: III
• Poids moléculaire: 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
    • Classe Coumarins and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: 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

Propriétés chimiques et physiques

• Solubilité: Soluble in chloroform, and methanol.
• Indice de réfraction: n20D1.60 (Predicted)
• Point d'ébullition (°C): 298.00° C at 760 mmHg (Predicted)
• Point de fusion (°C): 61-62° C
• Poids moléculaire: 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