2,6-Dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic Acid - CAS 74936-81-5

Catalog:	BB062899
Product Name:	2,6-Dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic Acid
CAS:	74936-81-5
Synonyms:	1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic Acid

Technical Data

IUPAC Name:	2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
Description:	2,6-Dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic Acid is used in the preparation of benidipine hydrochloride metabolites. Benidipine is a highly potent and long- acting Calcium antagonist now under study as an antihypertensive and as an antianvginal agent.
Molecular Weight:	318.28
Molecular Formula:	C15H14N2O6
Canonical SMILES:	CC1=C(C(C(=C(N1)C)C(=O)O)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)O
InChI:	InChI=1S/C15H14N2O6/c1-7-11(14(18)19)13(12(15(20)21)8(2)16-7)9-4-3-5-10(6-9)17(22)23/h3-6,13,16H,1-2H3,(H,18,19)(H,20,21)
InChI Key:	TZDPJNSHSWMCPN-UHFFFAOYSA-N
References:	Muto, K., et al. Arzneim. Forsch., 38, 1666 (1988).

Complexity:	580
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	318.08518617
Formal Charge:	0
Heavy Atom Count:	23
Hydrogen Bond Acceptor Count:	7
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	318.08518617
Rotatable Bond Count:	3
Topological Polar Surface Area:	132Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9