2-(7-Amino-2-oxo-2H-chromen-4-yl)acetic acid - ≥95% , CAS No.85157-21-7

CAS: 85157-21-7 Cat. No.: A195313 Peso molecular: 219.19

GRADE & PURITY ≥95%

Synonyms

MFCD13185880 | SCHEMBL1575213 | (7-Amino-2-oxo-2H-1-benzopyran-4-yl)acetic acid | 7-Amino-4-carboxymethyl coumarin | 2H-1-Benzopyran-4-acetic acid, 7-amino-2-oxo- | 7-Amino-4-carboxymethylcoumarin | AC-26504 | PROFLAVINEHEMISULFATE | J-501703 | ZB1488 | 2

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

MFCD13185880 | SCHEMBL1575213 | (7-Amino-2-oxo-2H-1-benzopyran-4-yl)acetic acid | 7-Amino-4-carboxymethyl coumarin | 2H-1-Benzopyran-4-acetic acid, 7-amino-2-oxo- | 7-Amino-4-carboxymethylcoumarin | AC-26504 | PROFLAVINEHEMISULFATE | J-501703 | ZB1488 | 2

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 504766895
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766895
• Sonrisas canónicas: C1=CC2=C(C=C1N)OC(=O)C=C2CC(=O)O
• IUPAC Name: 2-(7-amino-2-oxochromen-4-yl)acetic acid
• InChIKey: BPASMQQUFOLZCT-UHFFFAOYSA-N
• INCHI: 1S/C11H9NO4/c12-7-1-2-8-6(3-10(13)14)4-11(15)16-9(8)5-7/h1-2,4-5H,3,12H2,(H,13,14)
• Isómeros SMILES: C1=CC2=C(C=C1N)OC(=O)C=C2CC(=O)O
• Peso molecular: 219.19
• Reaxy-Rn: 4868943
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4868943&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Coumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarins and derivatives
• Alternative Parents: 1-benzopyrans Pyranones and derivatives Primary aromatic amines Benzenoids Heteroaromatic compounds Lactones Amino acids Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - 1-benzopyran - Pyranone - Primary aromatic amine - Pyran - Benzenoid - Heteroaromatic compound - Amino acid or derivatives - Lactone - Amino acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Oxacycle - Organoheterocyclic compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Amine - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 219.190 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 219.053 Da
• Monoisotopic Mass: 219.053 Da
• Topological Polar Surface Area: 89.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 350.000
• 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