1H-Pyrazol-3-ylboronic acid hydrate
Product Information
Molecular Formula
C3H5BN2O2 · xH2O
Molecular Weight
111.90 (anhydrous basis)
Description
Reactant for:• Preparation of receiver-amplifier, self-immolative dendrimers as potential platform for self-triggered multiple-release prodrugs• Preparation of bifunctional water-soluble triazole-containing derivatives of ethyl(hydroxycamptothecin) via click chemistry and conjugation to monoclonal antibodies for anticancer therapy• Intermediate for synthesis of oligo(ethylene glycol)-terminated alkanethiol amides useful for biosensors
Synonyms
Pyrazole-3-boronic Acid Hydrate; 1H-Pyrazole-3-boronic acid hydrate; 1310383-92-6; 1H-Pyrazol-3-ylboronic acid hydrate; 1H-pyrazol-5-ylboronic acid; hydrate; (1H-PYRAZOL-3-YL)BORONIC ACID HYDRATE; Pyrazole-3-boronicAcidHydrate; (1H-pyrazol-5-yl)boronic acid hydrate
IUPAC Name
1H-pyrazol-5-ylboronic acidhydrate
SMILES
B(C1=CC=NN1)(O)O.O
InChI
InChI=1S/C3H5BN2O2.H2O/c7-4(8)3-1-2-5-6-3/h1-2,7-8H,(H,5,6)1H2
InChI Key
NXQCQMBEFQLICU-UHFFFAOYSA-N
Melting Point
88-93 °C
Flash Point
Not applicable
Storage
2-8°C
Safety Information
Hazards
H315 - H319 - H335
Precautionary Statement
P302 + P352 - P305 + P351 + P338
Computed Properties
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
1
Exact Mass
130.0549723 g/mol
Monoisotopic Mass
130.0549723 g/mol
Topological Polar Surface Area
70.1Ų
Heavy Atom Count
9
Formal Charge
0
Complexity
79.7
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
2
Compound Is Canonicalized
Yes
