beta-Alanine

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for beta-Alanine are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the beta-Alanine?

The molecule beta-Alanine presents a molecular formula of C₃H₇NO₂ and its IUPAC name is 3-aminopropanoic acid.

Beta-alanine is a molecule that belongs to the class of compounds known as amino acids. It is a non-essential amino acid, meaning that it can be synthesized by the body and is not necessarily required in the diet. Beta-alanine belongs naturally in a variety of foods, including chicken, beef, and pork, as well as in some dietary supplements..

Beta-alanine has been studied for its potential health benefits, particularly in the areas of exercise and athletic performance. It is believed to work by increasing the synthesis of carnosine, a compound found in muscle tissue that helps to buffer the build-up of lactic acid during exercise. This may help to improve endurance and reduce fatigue during exercise..

In addition to its potential benefits for athletic performance, beta-alanine has also been studied for its potential role in the treatment of certain medical conditions, including tardive dyskinesia, a movement disorder caused by certain medications; and muscle weakness in individuals with multiple sclerosis. However, more research is needed to fully understand the effects of beta-alanine and to determine its safety and effectiveness in the treatment of these conditions..

Beta-alanine is typically consumed through the diet or in the form of dietary supplements. It is generally well-tolerated, with the most common side effect being a temporary tingling sensation on the skin, known as "paresthesia." Rarely, beta-alanine may cause allergic reactions or gastrointestinal symptoms..

In conclusion, beta-alanine is a molecule found naturally in a variety of foods and available in supplement form. It has been studied for its potential benefits in the areas of exercise and athletic performance, as well as for its potential role in the treatment of certain medical conditions. While more research is needed to fully understand the effects of beta-alanine and to determine its safety and effectiveness, it may offer some potential benefits. As with any dietary supplement, it is important to consult with a healthcare provider before taking beta-alanine..

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2-Amino-5-bromopyridine is a molecule composed of a pyridine ring, which is a six-carbon aromatic ring with a nitrogen atom, and two functional groups: an amino group (-NH2) and a bromine atom (-Br)..

The presence of the amino group gives 2-amino-5-bromopyridine basic properties, meaning it can act as a proton acceptor and can ionize in solution to form a cation. The bromine atom, on the other hand, is a halogen, a group of highly reactive nonmetal elements that include fluorine, chlorine, bromine, and iodine. Halogens are known for their ability to form strong bonds with other elements and can act as a Lewis acid, meaning they can accept a pair of electrons from a Lewis base..

2-Amino-5-bromopyridine is a colorless to pale yellow solid at room temperature and has a melting point of 168-169°C. It is insoluble in water but soluble in organic solvents such as ethanol and acetone..

One of the main uses of 2-amino-5-bromopyridine is as a starting material in the synthesis of other compounds. For example, it can be converted to 2-amino-5-bromopyridinium chloride, a compound that has been shown to have antibacterial properties. It can also be used as a ligand in coordination chemistry, where it can bind to a metal ion to form a complex compound..

Summary

From all the above, this molecule is a useful molecule that can be used in a variety of synthetic reactions and has potential applications in the fields of medicinal chemistry and materials science..

3D structure

Cartesian coordinates

Geometry of beta-Alanine in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

Molecule descriptors

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

Reference codes for other databases

• CAS number (Chemical Abstracts Service Registry Number) is a unique identifier is assigned to every chemical compound indexed in the CAS database.
• Beilstein: The Beilstein database is a comprehensive source of information on organic chemistry, including information on chemical structures, properties, and reactions. The Beilstein database assigns unique identifiers which can be used to identify compounds in scientific literature and other sources.
• ChEBI (Chemical Entities of Biological Interest): ChEBI is a database of small chemical molecules that are of interest in the field of biology.
• PubChem CID (Compound Identifier): PubChem is a database of chemical compounds that is maintained by the National Institutes of Health (NIH).
• RTECS number (Registry of Toxic Effects of Chemical Substances): The RTECS is a database of information on the toxic effects of chemicals, including information on their structures and properties.
• ChEMBL (Compound Bioactivity Data): ChEMBL is a database of bioactivity data for small molecules, including information on their properties and structures.
• CompTox Dashboard (Environmental Protection Agency): The CompTox Dashboard is a database of information on the toxicology and environmental effects of chemicals.

Physico-Chemical properties

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (K_ow) data is applied in toxicology and drug research. K_ow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(K_ow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Ų are required. Thus, molecules with a polar surface area greater than 140 Ų tend to be poorly permeable to cell membranes.