Pyrimidine-4-boronic acid

CAT: 0926-FP141756-01Size: 0.05 gDry Ice: NoHazardous: No

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CAT#:0926-FP141756-01Size:0.05 g

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CAS Number

852362-24-4

MDL Number

MFCD08234611

Smiles

B (C1=NC=NC=C1) (O) O

Molecular Formula

C4H5BN2O2

Molecular Weight

123.91 g/mol

Shipping Conditions

Cool Pack

Controlled

Chemical Information

Pyrimidine-4-boronic acid

CAS Number	852362-24-4
PubChem CID	46317981
IUPAC Name	pyrimidin-4-ylboronic acid
Molecular Formula	C4H5BN2O2
Molecular Weight	123.91
Topological Polar Surface Area	66.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Heavy Atom Count	9
Formal Charge	0
Complexity	90

SMILES

B(C1=NC=NC=C1)(O)O

InChI

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

InChIKey

YQEFFTJDRKXKAP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 852362-24-4

CID: 46317981

Formula: C4H5BN2O2

MW: 123.91

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	123.91
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	124.0444076
Monoisotopic Mass	124.0444076
Topological Polar Surface Area	66.2 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	90.6
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	1
Compound Is Canonicalized	Yes

Catalog	Name
FF117162-01	(4-Formylphenyl) boronic acid
FM10220-01	4-Methoxyphenyl boronic acid
VIB79774-01	(4-Cyclobutylphenyl) boronic acid
FE139723	(4-Ethoxyphenyl) boronic acid
FA36642-01	4-Acetamidophenyl boronic acid
KPC70551	2- (Methoxycarbonyl) pyrimidine-5-boronic acid pinacol ester
KRB49105-01	[4- (4-Chlorophenoxy) phenyl]boronic acid
HAC25225	(4,6-Dimethyl-5-pyrimidinyl) boronic acid
FA121987-01	[4- (Allyloxy) phenyl]boronic acid
XSB94659-01	2-Carboxypyridine-4-boronic acid

Catalog	Name
abx184341-01	Pyrimidine-5-boronic acid
463289-01	Pyrimidine-2-boronic acid
413829-01	2- (4-Methoxybenzyloxy) pyrimidine-5-boronic acid
OR361463-01	2- (4-Methylpiperazino) pyrimidine-5-boronic acid
sc-272130	Pyrimidine-5-boronic acid hemihydrate
430424-01	4-Benzyloxy-2-dimethylamino-pyrimidine-5-boronic acid
sc-260237A	2,4-Bis (benzyloxy) pyrimidine-5-boronic acid
GTR19246193-01	Pyrimidine-5-boronic acid pinacol ester
sc-298163	2- (Methylthio) pyrimidine-5-boronic acid
OR8851-01	Pyrimidine-5-boronic acid, pinacol ester