2-(3-Oxo-1,3-dihydroisobenzofuran-1-yl)phthalazin-1(2H)-one - CAS 55294-87-6

Catalog:	BB058555
Product Name:	2-(3-Oxo-1,3-dihydroisobenzofuran-1-yl)phthalazin-1(2H)-one
CAS:	55294-87-6
Synonyms:	2-(1,3-Dihydro-3-oxo-1-isobenzofuranyl)-1(2H)-phthalazinone; 2-Phthalidyl-1(2H)-phthalazinone

Technical Data

IUPAC Name:	2-(3-oxo-1H-2-benzofuran-1-yl)phthalazin-1-one
Description:	2-(3-Oxo-1,3-dihydroisobenzofuran-1-yl)phthalazin-1(2H)-one could be a useful inflammation inhibitor. It is also useful for the preparation of a Schiff base crystal.
Molecular Weight:	278.26
Molecular Formula:	C16H10N2O3
Canonical SMILES:	C1=CC=C2C(=C1)C=NN(C2=O)C3C4=CC=CC=C4C(=O)O3
InChI:	InChI=1S/C16H10N2O3/c19-14-11-6-2-1-5-10(11)9-17-18(14)15-12-7-3-4-8-13(12)16(20)21-15/h1-9,15H
InChI Key:	LZRPGFXKXJHZIR-UHFFFAOYSA-N
References:	Gianantonio, A., et al. Ger. Offen. (1974), DE 2414681 A1; Ni, M., et al. Huaxue Shiji, 38, 1051 (2016).

Complexity:	490
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	278.06914219
Formal Charge:	0
Heavy Atom Count:	21
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	278.06914219
Rotatable Bond Count:	1
Topological Polar Surface Area:	59Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1