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Related Concept Videos

Aldehydes and Ketones with Water: Hydrate Formation01:20

Aldehydes and Ketones with Water: Hydrate Formation

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An oxygen-based nucleophile, like water, can undergo addition reactions with aldehydes and ketones. The reaction leads to the formation of hydrates, also referred to as 1,1-diols or geminal diols.
The formation of hydrates is a reversible reaction. Hydrate formation is influenced by steric and electronic factors accompanying the alkyl substituents on the carbonyl group: The rate of hydrate formation increases with a decrease in the number of alkyl groups attached to the carbonyl carbon. Hence,...
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Regioselectivity and Stereochemistry of Acid-Catalyzed Hydration02:34

Regioselectivity and Stereochemistry of Acid-Catalyzed Hydration

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The rate of acid-catalyzed hydration of alkenes depends on the alkene's structure, as the presence of alkyl substituents at the double bond can significantly influence the rate.
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Acid-Catalyzed Hydration of Alkenes02:45

Acid-Catalyzed Hydration of Alkenes

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Alkenes react with water in the presence of an acid to form an alcohol. In the absence of acid, hydration of alkenes does not occur at a significant rate, and the acid is not consumed in the reaction. Therefore, alkene hydration is an acid-catalyzed reaction.
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Hydration of Cement01:24

Hydration of Cement

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Hydration of cement is a chemical reaction between cement particles and water. This process occurs primarily through two mechanisms: through-solution and topochemical. In the through-solution process, anhydrous compounds dissolve into their constituents, hydrates form in the solution, and then precipitate from the supersaturated solution. The topochemical process involves solid-state reactions at the cement particle surface. The through-solution process dominates the topochemical process at the...
197
Alkynes to Aldehydes and Ketones: Acid-Catalyzed Hydration02:40

Alkynes to Aldehydes and Ketones: Acid-Catalyzed Hydration

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Introduction
Analogous to alkenes, alkynes also undergo acid-catalyzed hydration. While the addition of water to an alkene gives an alcohol, hydration of alkynes produces different products such as aldehydes and ketones.       
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Aromatic Hydrocarbon Cations: Structural Overview01:18

Aromatic Hydrocarbon Cations: Structural Overview

2.7K
Cycloheptatriene is a neutral monocyclic unsaturated hydrocarbon that consists of an odd number of carbon atoms and an intervening sp3 carbon in the ring. The three double bonds in the ring correspond to 6 π electrons, which is a Huckel number, and therefore satisfies the criteria of 4n + 2 π electrons. However, the intervening sp3 carbon disrupts the continuous overlap of p orbitals. As a result, cycloheptatriene is not aromatic.
Removing one hydrogen from the intervening CH2 group...
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Methane Hydrate Crystallization on Sessile Water Droplets
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Exploring the hydrate landscape using data mining on the Cambridge structural database (CSD).

Minqi Fu1, Jiayu Dai2, Jingtao Xu3

  • 1Department of Pharmacy, Faculty of Health and Medical Sciences, University of Copenhagen, Universitetsparken 2, 2100 Copenhagen, Denmark.

International Journal of Pharmaceutics
|December 19, 2024
PubMed
Summary
This summary is machine-generated.

Understanding drug hydrates is crucial in pharmaceutical sciences. This study analyzed the Cambridge Structural Database, revealing that only 6% of anhydrates have corresponding hydrate forms, highlighting a gap in documentation for complex systems.

Keywords:
CrystallographyData scienceDatabaseDrug anhydrateDrug hydrate

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Area of Science:

  • Pharmaceutical Sciences
  • Crystallography
  • Data Science

Background:

  • Drug hydrates are critical in pharmaceutical development, necessitating a systematic understanding beyond individual case studies.
  • The Cambridge Structural Database (CSD) provides a rich resource for exploring crystal structures of pharmaceutically relevant compounds.
  • A comprehensive analysis of hydrate and anhydrate forms is essential for drug development and formulation.

Purpose of the Study:

  • To systematically explore the structural features of pharmaceutically relevant compounds forming hydrates using the CSD.
  • To classify and analyze drug anhydrate and hydrate subsets across various system types (free drug, cocrystal, salt, etc.).
  • To understand the role of water molecules in hydrogen bonding patterns within drug hydrates.

Main Methods:

  • Generation and classification of drug anhydrate and hydrate subsets from the CSD.
  • Molecular and structural level analysis of the generated data.
  • Investigation of hydrogen bonding patterns, including the role and preference of water molecules.

Main Results:

  • The CSD drug subset comprises 24% hydrates and 76% anhydrates.
  • Only 6% of anhydrates in the CSD drug subset have corresponding hydrate forms.
  • Water acts as an H-bond donor in 44% of drug hydrate hydrogen bonds, often forming strong bonds.

Conclusions:

  • Data science analysis of pharmaceutical databases like the CSD can uncover significant patterns in drug hydrate formation.
  • The formation and polymorphism of hydrates in multicomponent systems remain less explored.
  • Water plays a significant role in the structural characteristics and hydrogen bonding of drug hydrates.