Dimethyl 2,4-diacetyl-3-(3-nitrophenyl)pentanedioate - CAS 89080-61-5

Catalog:	BB063195
Product Name:	Dimethyl 2,4-diacetyl-3-(3-nitrophenyl)pentanedioate
CAS:	89080-61-5
Synonyms:	Dimethyl 2,4-diacetyl-3-(3-nitrophenyl)pentanedioate; Pentanedioic acid, 2,4-diacetyl-3-(3-nitrophenyl)-, dimethyl ester; 3,5-bis(methoxycarbonyl)-4-(3-nitrophenyl)-2,6-heptanedione; 3-(3-Nitrophenyl)-2,4-diacetylpentanedioic acid dimethyl ester

Technical Data

IUPAC Name:	dimethyl 2,4-diacetyl-3-(3-nitrophenyl)pentanedioate
Description:	Dimethyl 2,4-diacetyl-3-(3-nitrophenyl)pentanedioate is an intermediate in the synthesis of Methyl 2-Methyl-6-(3-nitrophenyl)-4-oxo-2-cyclohexene-1-carboxylate (M338310), a nicardipine impurity. Also, it is derived from Methyl Acetoacetate (O848425), which is a chemical reagent used in the synthesis of pharmaceuticals. It participates in the Biginelli reaction, forming molecules including dihydropyrimidinones.
Molecular Weight:	365.33
Molecular Formula:	C17H19NO8
Canonical SMILES:	CC(=O)C(C(C1=CC(=CC=C1)[N+](=O)[O-])C(C(=O)C)C(=O)OC)C(=O)OC
InChI:	InChI=1S/C17H19NO8/c1-9(19)13(16(21)25-3)15(14(10(2)20)17(22)26-4)11-6-5-7-12(8-11)18(23)24/h5-8,13-15H,1-4H3
InChI Key:	NRZGJFOHXKPBOS-UHFFFAOYSA-N
References:	Vaghela, B. K., et al. J. Liq. Chromatogr. Related Technol., 36, 2166-2181 (2013).

Complexity:	548
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	365.11106656
Formal Charge:	0
Heavy Atom Count:	26
Hydrogen Bond Acceptor Count:	8
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	365.11106656
Rotatable Bond Count:	9
Topological Polar Surface Area:	133Å²
Undefined Atom Stereocenter Count:	2
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4