2,6-Dimethyl-4-(methoxycarbonyl)phenyl Acridine-9-carboxylate - CAS 1156506-80-7

Catalog:	BB067789
Product Name:	2,6-Dimethyl-4-(methoxycarbonyl)phenyl Acridine-9-carboxylate
CAS:	1156506-80-7
Synonyms:	9-Acridinecarboxylic Acid 4-(Methoxycarbonyl)-2,6-dimethylphenyl Ester

Technical Data

IUPAC Name:	(4-methoxycarbonyl-2,6-dimethylphenyl) acridine-9-carboxylate
Description:	2,6-Dimethyl-4-(methoxycarbonyl)phenyl Acridine-9-carboxylate is an intermediate in synthesis of hydrophilic chemiluminescent acridinium esters containing N-sulfopropyl groups are extremely useful labels in the clinical diagnostics industry especialy in automated immunochemical analyzers such as Siemens Healthcare Diagnostics' ADVIA Centaur systems.
Molecular Weight:	385.41
Molecular Formula:	C24H19NO4
Canonical SMILES:	CC1=CC(=CC(=C1OC(=O)C2=C3C=CC=CC3=NC4=CC=CC=C42)C)C(=O)OC
InChI:	InChI=1S/C24H19NO4/c1-14-12-16(23(26)28-3)13-15(2)22(14)29-24(27)21-17-8-4-6-10-19(17)25-20-11-7-5-9-18(20)21/h4-13H,1-3H3
InChI Key:	DOUHCXDGBDELMK-UHFFFAOYSA-N
Melting Point:	177 - 180°C
Solubility:	Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
Appearance:	Pale Yellow to Yellow Solid
Storage:	-20°C Freezer
References:	Bolt, H., et al. Toxicol. Lett., 151, 251 (2004), Malhotra, S., et al. Bioorg. Med. Chem. Lett., 20, 581 (2010), Natrajan, A., et al. Anal. Biochem., 406, 204 (2010),.

Complexity:	574
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	385.13140809
Formal Charge:	0
Heavy Atom Count:	29
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	385.13140809
Rotatable Bond Count:	5
Topological Polar Surface Area:	65.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	5.5