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milrinone(CAS No. 78415-72-2)

milrinone C12H9N3O (cas 78415-72-2) Molecular Structure

78415-72-2 Structure

Identification and Related Records

【Name】
milrinone
【Iupac name】
6-methyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrile
【CAS Registry number】
78415-72-2
【Synonyms】
3-CYANO-6-METHYL-5-(4-PYRIDYL)-2-PYRIDONE
6-METHYL-5-(4-PYRIDYL)-2-PYRIDONE-3-CARBONITRILE
1,6-DIHYDRO-2-METHYL-6-OXO-(3,4'-BIPYRIDINE)-5-CARBONITRILE
1,6-DIHYDRO-2-METHYL-6-OXO-3,4-BIPYRIDINE-5-CARBONITRILe
1,2-DIHYDRO-6-METHYL-2-OXO-5-(4-PYRIDINYL)-NICOTINONITRILE
4’-bipyridine)-5-carbonitrile,1,6-dihydro-2-methyl-6-oxo-( win47203
Milirinone
MilrinoneUsDmf
2-METHYL-6-OXO-1,6-DIHYDRO-3,4'-BIPYRIDINE-5-CARBONITRILE(MILRINONE)
1,2-DIHYDRO-6-METHYL-2-OXO-5-(4-PYRIDINYL)- NICOTINONITRILES(MILRINONE)
6-Dihydro-2-methyl-6-oxo-(3,4'-bipyridine)-5-carbonitrile
【EINECS(EC#)】
278-903-6
【Molecular Formula】
C12H9N3O (Products with the same molecular formula)
【Molecular Weight】
211.21936
【Inchi】
InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16)
【InChIKey】
PZRHRDRVRGEVNW-UHFFFAOYSA-N
【Canonical SMILES】
CC1=C(C=C(C(=O)N1)C#N)C2=CC=NC=C2
【MOL File】
78415-72-2.mol

Chemical and Physical Properties

【Appearance】
Off-white solid
【Density】
1.28 g/cm3
【Melting Point】
>3000C
【Boiling Point】
448.7 °C at 760 mmHg
【Flash Point】
225.2 °C
【Water】
DMSO: >10 mg/mL
【Solubilities】
DMSO: >10 mg/mL
【Color/Form】
off-white
【Stability】
Stable. Incompatible with strong oxidizing agents.
【Storage temp】
2-8°C
【Computed Properties】
Molecular Weight:211.21936 [g/mol]
Molecular Formula:C12H9N3O
XLogP3:0
H-Bond Donor:1
H-Bond Acceptor:3
Rotatable Bond Count:1
Tautomer Count:7
Exact Mass:211.074562
MonoIsotopic Mass:211.074562
Topological Polar Surface Area:65.8
Heavy Atom Count:16
Formal Charge:0
Complexity:419
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
Feature 3D Acceptor Count:3
Feature 3D Donor Count:1
Feature 3D Ring Count:2
Effective Rotor Count:1
Conformer Sampling RMSD:0.6
CID Conformer Count:1

Safety and Handling

【Hazard Codes】
T:Toxic
【Risk Statements】
R23/24/25
【Safety Statements 】
S36/37/39;S45
【HazardClass】
6.1(b)
【Safety】

A poison by ingestion, subcutaneous, and intravenous routes. When heated to decomposition it emits toxic vapors of NOx.
The Hazard Codes:? T,T+
The Risk Statements information:
23/24/25:? Toxic by inhalation, in contact with skin and if swallowed?
26/27/28:? Very Toxic by inhalation, in contact with skin and if swallowed?
The Safety Statements information:
22:? Do not breathe dust?
45:? In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)?
36/37/39:? Wear suitable protective clothing, gloves and eye/face protection?
RIDADR: UN 2811 6.1/PG 3

【PackingGroup 】
III
【Transport】
UN 2811
【Specification】

?Milrinone , its cas register number is 78415-72-2. It also can be called 1,6-Dihydro-2-methyl-6-oxo-(3,4'-bipyridine)-5-carbonitrile ; Milrinonum ; and (3,4'-Bipyridine)-5-carbonitrile, 1,6-dihydro-2-methyl-6-oxo- . It? is a phosphodiesterase III inhibitor, and enhances relaxation of the left ventricle by increasing Ca2+-ATPase activity on the cardiac sarcoplasmic reticulum.

Use and Manufacturing

【Usage】

Selective phosphodiesterase inhibitor with vasodilating and positive inotropic activity. Cardiotonic

Biomedical Effects and Toxicity

【Biological Activity】
Potent cAMP phosphodiesterase inhibitor (IC 50 = 56 nM for inhibition of PDE III). Has inotropic and vasodilator effects following oral or intravenous administration in vivo . Also available as part of the Phosphodiesterase Inhibitor Tocriset? .
【Pharmacological Action】
- Agents that have a strengthening effect on the heart or that can increase cardiac output. They may be CARDIAC GLYCOSIDES; SYMPATHOMIMETICS; or other drugs. They are used after MYOCARDIAL INFARCT; CARDIAC SURGICAL PROCEDURES; in SHOCK; or in congestive heart failure (HEART FAILURE).
- Compounds that specifically inhibit PHOSPHODIESTERASE 3.
- Drugs or agents which antagonize or impair any mechanism leading to blood platelet aggregation, whether during the phases of activation and shape change or following the dense-granule release reaction and stimulation of the prostaglandin-thromboxane system.
- Drugs used to cause dilation of the blood vessels.
【Therapeutic Uses】
Selective phosphodiesterase inhibitor with vasodilating and positive inotropic activity. Cardiotonic
【Biomedical Effects and Toxicity】
Potent cAMP phosphodiesterase inhibitor (IC 50 = 56 nM for inhibition of PDE III). Has inotropic and vasodilator effects following oral or intravenous administration in vivo . Also available as part of the Phosphodiesterase Inhibitor Tocriset™ .

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