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

CAS: 85157-21-7 Cat. No.: A195313 Molecular Weight: 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

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

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Pubchem Sid: 504766895
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766895
• Canonical Smiles: 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)
• Isomeric SMILES: C1=CC2=C(C=C1N)OC(=O)C=C2CC(=O)O
• Molecular Weight: 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
    • 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 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
• 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

• Molecular Weight: 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