1,3-Dichloro-9,9-dimethyl-7-(phosphonooxy)-2(9H)-acridinone - CAS 301521-89-1

Catalog:	BB067935
Product Name:	1,3-Dichloro-9,9-dimethyl-7-(phosphonooxy)-2(9H)-acridinone
CAS:	301521-89-1
Synonyms:	DDAO Phosphate

Technical Data

IUPAC Name:	(6,8-dichloro-9,9-dimethyl-7-oxoacridin-2-yl) dihydrogen phosphate
Description:	1,3-Dichloro-9,9-dimethyl-7-(phosphonooxy)-2(9H)-acridinone has been used as a component of an optical fiber nanobiosensor to detect telomerase as general cancer biomarker at single cell level followed by in vitro sandwich ELISA. This compound is also used in nanoparticle-based optical biosensors for the direct detection of organophosphate chemical warfare agents and pesticides.
Molecular Weight:	388.14
Molecular Formula:	C15H12Cl2NO5P
Canonical SMILES:	CC1(C2=C(C=CC(=C2)OP(=O)(O)O)N=C3C1=C(C(=O)C(=C3)Cl)Cl)C
InChI:	InChI=1S/C15H12Cl2NO5P/c1-15(2)8-5-7(23-24(20,21)22)3-4-10(8)18-11-6-9(16)14(19)13(17)12(11)15/h3-6H,1-2H3,(H2,20,21,22)
InChI Key:	AMUDWMBPHNGSNG-UHFFFAOYSA-N
References:	Zheng,X.T.; et al. Bionsens. Bionelecton, 25, 1548 (2010); Simonian, A.L.; et al. Anal. Chim. Acta, 534, 69 (2005).

Complexity:	736
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	386.9830149
Formal Charge:	0
Heavy Atom Count:	24
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	386.9830149
Rotatable Bond Count:	2
Topological Polar Surface Area:	96.2Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6