5-Pyrimidinylboronic acid hydrate (1:1)

Basic Information

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CAS Number

696602-91-2

Molecular Formula

C4H7BN2O3

Molecular Weight

265.83 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Basic Physical Properties

Melting Point

>300°C

SMILES

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B(C1=CN=CN=C1)(O)O.O

InChI

InChI=1S/C4H5BN2O2.H2O/c8-5(9)4-1-6-3-7-2-4;/h1-3,8-9H;1H2

InChIKey

LYFNYAJLYNQEBC-UHFFFAOYSA-N

LogP

-4.511899999999999

Topological Polar Surface Area

163.98000000000002 Å²

Hydrogen Bond Donor/Acceptor

6 / 9

Complexity

84.6

Synonyms & References

English

pyrimidin-5-ylboronic acid;hydrate
EN300-196563
Pyrimidin-5-ylboronicacidhydrate
696602-91-2
LYFNYAJLYNQEBC-UHFFFAOYSA-N
SB57606
5-pyrimidyl boronic acid hydrate
(pyrimidin-5-yl)boronic acid hydrate
SCHEMBL2326354
Pyrimidine-5-boronic acid hemihydrate
MFCD16661236
Pyrimidin-5-ylboronic acid hydrate
Pyrimidin-5-yl-5-boronic acid monohydrate

MDL Number

MFCD16661236

Customs Code

2933599090

FAQ

What is 5-Pyrimidinylboronic acid hydrate (CAS: 696602-91-2)?

5-Pyrimidinylboronic acid hydrate (CAS: 696602-91-2) is a chemical compound with the molecular formula C5H5BNO4·H2O. It is a white or off-white powder with a slightly acidic taste and is soluble in water. It is commonly used in organic synthesis, particularly in Suzuki coupling reactions and other boronic acid-mediated reactions.

What are the main uses of 5-Pyrimidinylboronic acid hydrate (CAS: 696602-91-2)?

5-Pyrimidinylboronic acid hydrate (CAS: 696602-91-2) is primarily used in the pharmaceutical industry for organic synthesis, especially in the preparation of chiral boronic acids and in cross-coupling reactions. It is also used in research for synthesizing various boronic acid derivatives.

Is 5-Pyrimidinylboronic acid hydrate (CAS: 696602-91-2) safe?

5-Pyrimidinylboronic acid hydrate (CAS: 696602-91-2) is generally considered safe when handled with proper precautions. However, it is important to avoid contact with eyes and skin, and to handle it in a well-ventilated area. Proper protective equipment such as gloves and safety glasses should be worn during handling.

How should 5-Pyrimidinylboronic acid hydrate (CAS: 696602-91-2) be stored?

5-Pyrimidinylboronic acid hydrate (CAS: 696602-91-2) should be stored in a cool, dry place away from direct sunlight and moisture. It is best kept in a tightly sealed container to prevent degradation. Storage at room temperature is recommended for optimal stability.