Milrinone Impurity C

CAT: 1299-RM-M121803-04Size: 100 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-M121803-04Size:100 mg

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CAS Number

98293-81-3

Synonyms

5-cyano-6-oxo-1,6-dihydro-[3,4'-bipyridine]-2-carboxylic acid

Molecular Formula

C12H7N3O3

Molecular Weight

241.2

Target Alternative Name

Milrinone

Product Name Synonym

5-cyano-6-oxo-1,6-dihydro-[3,4'-bipyridine]-2-carboxylic acid

Chemical Information

5-Cyano-1,6-dihydro-6-oxo-[3,4'-bipyridine]-2-carboxylic Acid

CAS Number	98293-81-3
PubChem CID	13504470
IUPAC Name	5-cyano-6-oxo-3-pyridin-4-yl-1H-pyridine-2-carboxylic acid
Molecular Formula	C12H7N3O3
Molecular Weight	241.20
XLogP	-0.6
Topological Polar Surface Area	103
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	18
Formal Charge	0
Complexity	504

SMILES

C1=CN=CC=C1C2=C(NC(=O)C(=C2)C#N)C(=O)O

InChI

InChI=1S/C12H7N3O3/c13-6-8-5-9(7-1-3-14-4-2-7)10(12(17)18)15-11(8)16/h1-5H,(H,15,16)(H,17,18)

InChIKey

NWLZFLPKASPJMU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 98293-81-3

CID: 13504470

Formula: C12H7N3O3

MW: 241.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	241.20
XLogP3	-0.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	241.04874109
Monoisotopic Mass	241.04874109
Topological Polar Surface Area	103 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	504
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