Milrinone Impurity B

CAT: 1299-RM-M121802-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-M121802-02Size:25 mg

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CAS Number

400063-10-7

Synonyms

2-formyl-6-oxo-1,6-dihydro-[3,4'-bipyridine]-5-carbonitrile

Molecular Formula

C12H7N3O2

Molecular Weight

225.2

Target Alternative Name

Milrinone

Product Name Synonym

2-formyl-6-oxo-1,6-dihydro-[3,4'-bipyridine]-5-carbonitrile

Chemical Information

Milrinone Impurity 2

CAS Number	400063-10-7
PubChem CID	125326229
IUPAC Name	6-formyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrile
Molecular Formula	C12H7N3O2
Molecular Weight	225.20
XLogP	-0.7
Topological Polar Surface Area	82.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	17
Formal Charge	0
Complexity	461

SMILES

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

InChI

InChI=1S/C12H7N3O2/c13-6-9-5-10(8-1-3-14-4-2-8)11(7-16)15-12(9)17/h1-5,7H,(H,15,17)

InChIKey

HTXLYSCLFULIJI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 400063-10-7

CID: 125326229

Formula: C12H7N3O2

MW: 225.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	225.20
XLogP3	-0.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	225.053826475
Monoisotopic Mass	225.053826475
Topological Polar Surface Area	82.9 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	461
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