Pyrazole-3-boronic Acid Hydrate

CAT: 0127-OR1064010-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-OR1064010-01Size:1 g

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CAS Number

1310383-92-6

MDL Number

MFCD11044442

Purity

98%

Smiles

OB(C1=NNC=C1)O.[H]O[H]

Chemical Information

1H-Pyrazole-3-boronic acid hydrate

CAS Number	1310383-92-6
PubChem CID	46739739
IUPAC Name	1H-pyrazol-5-ylboronic acid;hydrate
Molecular Formula	C3H7BN2O3
Molecular Weight	129.91
Topological Polar Surface Area	70.1
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Heavy Atom Count	9
Formal Charge	0
Complexity	79

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

InChIKey

NXQCQMBEFQLICU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1310383-92-6

CID: 46739739

Formula: C3H7BN2O3

MW: 129.91

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	129.91
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	130.0549723
Monoisotopic Mass	130.0549723
Topological Polar Surface Area	70.1 Å²
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

Catalog	Name
OR360453	Pyrazole-3-boronic acid hydrochloride
OR360474	3-Methoxypyridine-4-boronic acid hydrate
PC9801	3-Fluoropyridine-4-boronic acid hydrate
OR361571	Pyridine-4-boronic acid hydrate
PC7066	4- (Trifluoromethyl) pyridine-3-boronic acid hydrate
OR2767-01	6- (Dimethylamino) pyridine-3-boronic acid hydrate
PC7033	2,6-Difluoropyridine-3-boronic acid hydrate
OR8414-01	1H-Pyrazole-4-boronic acid
OR8413-01	1H-Pyrazole-5-boronic acid
OR74947-01	1H-pyrazole-3,5-dicarboxylic acid hydrate

Catalog	Name
425817-01	3-Fluoropyridine-4-boronic Acid Hydrate
TRC-M327090-1G	6-Methylpyridine-3-boronic Acid Hydrochloride Hydrate
sc-260308A	2,6-Difluoropyridine-3-boronic acid hydrate
sc-261547A	4- (Trifluoromethyl) pyridine-3-boronic acid hydrate
230352-01	2-Fluoropyridine-3-boronic acid hydrate 98+%
sc-298529A	2-Picoline-5-boronic acid hydrate
436636-01	5-Formylpyridine-2-boronic acid, hydrate
275769-01	[4- (1-Ethoxyethyl) phenyl]boronic acid hydrate
420188-01	2,4-Dichloropyridine-5-boronic acid hydrate
RAC61578-01	3-Formylsalicylic acid hydrate