3-Boronoisonicotinic acid

CAT: 0024-sc-288982ASize: 1 gDry Ice: NoHazardous: No

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CAT#:0024-sc-288982ASize:1 g

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CAS Number

1072946-05-4

Chemical Information

3-Boronoisonicotinic acid

CAS Number	1072946-05-4
PubChem CID	46738800
IUPAC Name	3-boronopyridine-4-carboxylic acid
Molecular Formula	C6H6BNO4
Molecular Weight	166.93
Topological Polar Surface Area	90.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	175

SMILES

B(C1=C(C=CN=C1)C(=O)O)(O)O

InChI

InChI=1S/C6H6BNO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3,11-12H,(H,9,10)

InChIKey

NHHWTGRSSOPFSI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1072946-05-4

CID: 46738800

Formula: C6H6BNO4

MW: 166.93

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	166.93
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	167.0389878
Monoisotopic Mass	167.0389878
Topological Polar Surface Area	90.7 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	175
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
sc-209691	3,3'-Dithiobisbenzoic Acid
sc-347292	3,3-dicyclopropylpropanoic acid
sc-322637	3,3-Dimethylglutaric acid
sc-276430	3,3-difluoropentanedioic acid
sc-356780	3,3'-Thiodipropionic acid
sc-356780A	3,3'-Thiodipropionic acid
sc-484748	3,3'-Iminodipropionic Acid
sc-238635	3,3-Dimethylbutyric acid
sc-231960	3,3'-Dichloropivalic acid
sc-322637A	3,3-Dimethylglutaric acid

Catalog	Name
OR360758	3-Boronoisonicotinic acid
34825450-01	3,3',5-Triiodothyroacetic acid, free acid
C7173-500	3,3-Dimethylglutaric acid
HY-W016614	3,3'-Thiodipropanoic acid
FAA96183-01	3,3-oxydipropanoic acid
TRC-D445368-10MG	3,3-Difluorocyclopentanecarboxylic Acid
TRC-D491725-25G	3,3-Diphenylpropionic Acid
TRC-D263058-250MG	3,3'-Diselenobispropionic Acid
OR1049098-01	3,3-Dibromoacrylic acid
OR83892-01	3,3-Dimethoxypropanoic acid