1-benzoxepine-4-carboxylic acid(SALTDATA


Chemical Name: 1-benzoxepine-4-carboxylic acid(SALTDATA
CAS Number: 923169-40-8
Product Number: AG00GVUG(AGN-PC-0WB3UE)
Synonyms:
MDL No: MFCD08541457
Molecular Formula: C11H8O3
Molecular Weight: 188.1794

Identification/Properties


Computed Properties
Molecular Weight:
188.182g/mol
XLogP3:
2.1
Hydrogen Bond Donor Count:
1
Hydrogen Bond Acceptor Count:
3
Rotatable Bond Count:
1
Exact Mass:
188.047g/mol
Monoisotopic Mass:
188.047g/mol
Topological Polar Surface Area:
46.5A^2
Heavy Atom Count:
14
Formal Charge:
0
Complexity:
291
Isotope Atom Count:
0
Defined Atom Stereocenter Count:
0
Undefined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Covalently-Bonded Unit Count:
1
Compound Is Canonicalized:
Yes

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NMR Spectrum


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Chemical Structure



1-Benzoxepin-4-carboxylic acid, also known as benzoxepin-4-carboxylic acid, is a versatile compound widely used in chemical synthesis. This compound serves as a valuable building block in the synthesis of various pharmaceuticals, agrochemicals, and functional materials. Its unique structure containing a benzoxepin ring and a carboxylic acid group makes it an important intermediate in organic chemistry reactions.In chemical synthesis, 1-Benzoxepin-4-carboxylic acid plays a crucial role as a precursor for the preparation of biologically active compounds. Its functional groups allow for the modification of the molecule through various chemical reactions, such as esterification, amidation, cyclization, and oxidation. By incorporating this compound into synthetic routes, chemists can access a diverse array of derivatives with different properties and functionalities.Furthermore, 1-Benzoxepin-4-carboxylic acid demonstrates potential applications in medicinal chemistry for the development of novel drugs. Its scaffold can be further elaborated to design compounds with specific biological activities, such as anti-inflammatory, antiviral, or anticancer properties. By harnessing the synthetic versatility of this compound, researchers can explore new avenues in drug discovery and development.Overall, 1-Benzoxepin-4-carboxylic acid serves as a valuable tool in chemical synthesis, enabling the creation of complex molecules and facilitating the advancement of various fields, including pharmaceuticals, agrochemicals, and materials science.