6-Phthalazinecarbox...

6-Phthalazinecarboxylicacid, 3,4-dihydro-1-(hydroxymethyl)-5,7-dimethyl-4-oxo-, ethyl ester(CAS No. 56611-65-5)

6-Phthalazinecarboxylicacid, 3,4-dihydro-1-(hydroxymethyl)-5,7-dimethyl-4-oxo-, ethyl ester(CAS No. 56611-65-5)

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6-Phthalazinecarboxylicacid, 3,4-dihydro-1-(hydroxymethyl)-5,7-dimethyl-4-oxo-, ethyl ester 56611-65-5 98%

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  • Appearance:Solid
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Details:

Name】
6-Phthalazinecarboxylicacid, 3,4-dihydro-1-(hydroxymethyl)-5,7-dimethyl-4-oxo-, ethyl ester
【Iupac name】
ethyl 1-(hydroxymethyl)-5,7-dimethyl-4-oxo-3H-phthalazine-6-carboxylate
【CAS Registry number】
56611-65-5
【Synonyms】
EG 626
NSC305351
Oxagrelate
Phthalazinol
Phthalazinol (phosphodiesterase inhibitor)
【Molecular Formula】
C14H16 N2 O4 (Products with the same molecular formula)
【Molecular Weight】
276.32
【Inchi】
InChI=1/C14H16N2O4/c1-4-20-14(19)11-7(2)5-9-10(6-17)15-16-13(18)12(9)8(11)3/h5,17H,4,6H2,1-3H3,(H,16,18)
【Canonical SMILES】
CCOC(=O)C1=C(C=C2C(=NNC(=O)C2=C1C)CO)C
【MOL File】
56611-65-5.mol
Chemical and Physical Properties
【Density】
1.34g/cm3
【Refractive Index】
1.609
【Computed Properties】
Molecular Weight:276.28784 [g/mol]
Molecular Formula:C14H16N2O4
XLogP3-AA:1.3
H-Bond Donor:2
H-Bond Acceptor:5
Rotatable Bond Count:4
Tautomer Count:42
Exact Mass:276.111007
MonoIsotopic Mass:276.111007
Topological Polar Surface Area:88
Heavy Atom Count:20
Formal Charge:0
Complexity:435
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:4
Feature 3D Donor Count:2
Feature 3D Ring Count:2
Effective Rotor Count:4
Conformer Sampling RMSD:0.6
CID Conformer Count:8

 

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