Ethyl 3-amino-5-bromo-1-benzofuran-2-carboxylate - ≥95% , CAS No.330555-71-0

CAS: 330555-71-0 Cat. No.: E183742 Molecular Weight: 284.1

GRADE & PURITY ≥95%

Synonyms

SY045659 | 2-Benzofurancarboxylic acid, 3-amino-5-bromo-, ethyl ester | 3-Amino-5-bromo-benzofuran-2-carboxylic acid ethyl ester | 3-Amino-5-bromobenzofuran-2-carboxylic acid ethyl ester | FT-0769742 | Ethyl 3-amino-5-bromo-1-benzofuran-2-carboxylate # |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SY045659 | 2-Benzofurancarboxylic acid, 3-amino-5-bromo-, ethyl ester | 3-Amino-5-bromo-benzofuran-2-carboxylic acid ethyl ester | 3-Amino-5-bromobenzofuran-2-carboxylic acid ethyl ester | FT-0769742 | Ethyl 3-amino-5-bromo-1-benzofuran-2-carboxylate # |

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504759585
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759585
• Canonical Smiles: CCOC(=O)C1=C(C2=C(O1)C=CC(=C2)Br)N
• IUPAC Name: ethyl 3-amino-5-bromo-1-benzofuran-2-carboxylate
• InChIKey: NPRPLFNZHAIWEC-UHFFFAOYSA-N
• INCHI: 1S/C11H10BrNO3/c1-2-15-11(14)10-9(13)7-5-6(12)3-4-8(7)16-10/h3-5H,2,13H2,1H3
• Isomeric SMILES: CCOC(=O)C1=C(C2=C(O1)C=CC(=C2)Br)N
• Molecular Weight: 284.1
• Reaxy-Rn: 9559862
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9559862&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofurans
• Alternative Parents: Furoic acid esters Benzenoids Aryl bromides Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Oxacyclic compounds Monocarboxylic acids and derivatives Primary amines Organopnictogen compounds Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Furoic acid ester - Benzofuran - Furoic acid or derivatives - Aryl bromide - Aryl halide - Benzenoid - Heteroaromatic compound - Vinylogous amide - Furan - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Oxacycle - Monocarboxylic acid or derivatives - Amine - Organobromide - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
• 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: 284.110 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 282.984 Da
• Monoisotopic Mass: 282.984 Da
• Topological Polar Surface Area: 65.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 274.000
• 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