5-Bromonicotinic acid

CAT: 0127-OR28916-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-OR28916-01Size:1 g

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CAS Number

20826-04-4

Synonyms

5-Bromopyridine-3-carboxylic acid, 3-Bromo-5-carboxypyridine

MDL Number

MFCD00009783

Purity

98%

Smiles

OC(=O)c1cncc(Br)c1

Chemical Information

5-Bromonicotinic acid

structure given in first source

CAS Number	20826-04-4
PubChem CID	88707
IUPAC Name	5-bromopyridine-3-carboxylic acid
Molecular Formula	C6H4BrNO2
Molecular Weight	202.01
XLogP	1.1
Topological Polar Surface Area	50.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	10
Formal Charge	0
Complexity	140

SMILES

C1=C(C=NC=C1Br)C(=O)O

InChI

InChI=1S/C6H4BrNO2/c7-5-1-4(6(9)10)2-8-3-5/h1-3H,(H,9,10)

InChIKey

FQIUCPGDKPXSLL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 20826-04-4

CID: 88707

Formula: C6H4BrNO2

MW: 202.01

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	202.01
XLogP3	1.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	200.94254
Monoisotopic Mass	200.94254
Topological Polar Surface Area	50.2 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	140
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
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OR4493-01	2-Bromonicotinic acid
OR1004627	4-Bromonicotinic acid hydrobromide
OR301173-01	6-Bromonicotinic acid ethyl ester
OR1057724-01	6-Amino-2-bromonicotinic acid
OR82407	4-Amino-2-bromonicotinic acid
OR1057177-01	3- (Benzyloxy) -5-bromopicolinic acid
PC4455-01	5,5,5-Trifluoropentanoic acid
OR1047289-01	5,5-Dimethylhexanoic acid
OR1011761-01	5,5-Thiodisalicylic Acid

Catalog	Name
FB00201-01	5-Bromonicotinic acid
HY-Y1013R-01	5-Bromonicotinic acid (Standard)
sc-274236	2-Amino-5-bromonicotinic acid
265768-01	4-Bromonicotinic acid
JH694438	4-Amino-5-bromonicotinic acid
416363-01	2-Bromonicotinic acid
GX2922-25g	6-Bromonicotinic acid
430149-01	4-Amino-2-bromonicotinic Acid
438221-01	6-Bromonicotinic acid ethyl ester
232993-01	4-Bromonicotinic acid 98+% (GC)