Carabersat - ≥98% , CAS No.184653-84-7

CAS: 184653-84-7 Cat. No.: C1056816 PubChem CID: 193943

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=O)C1=CC2=C(C=C1)OC(C(C2NC(=O)C3=CC=C(C=C3)F)O)(C)C
• IUPAC Name: N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide
• InChIKey: RCLXAPJEFHPYEG-ZWKOTPCHSA-N
• INCHI: 1S/C20H20FNO4/c1-11(23)13-6-9-16-15(10-13)17(18(24)20(2,3)26-16)22-19(25)12-4-7-14(21)8-5-12/h4-10,17-18,24H,1-3H3,(H,22,25)/t17-,18+/m0/s1
• Isomeric SMILES: CC(=O)C1=CC2=C(C=C1)OC([C@@H]([C@H]2NC(=O)C3=CC=C(C=C3)F)O)(C)C
• Alternate CAS: 184653-84-7
• PubChem CID: 193943
• MeSH Entry Terms: SB 204269;SB-204269

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,2-dimethyl-1-benzopyrans
• Alternative Parents: 4-halobenzoic acids and derivatives Acetophenones Benzamides Aryl alkyl ketones Benzoyl derivatives Alkyl aryl ethers Fluorobenzenes Aryl fluorides Secondary carboxylic acid amides Secondary alcohols Oxacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2,2-dimethyl-1-benzopyran - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Acetophenone - Benzamide - Benzoic acid or derivatives - Benzoyl - Aryl alkyl ketone - Aryl ketone - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Secondary carboxylic acid amide - Secondary alcohol - Ketone - Carboxamide group - Oxacycle - Ether - Carboxylic acid derivative - Organofluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organopnictogen compound - Alcohol - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.
• 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: 357.400 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 357.138 Da
• Monoisotopic Mass: 357.138 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 544.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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