Oxamarin - CAS 15301-80-1

Catalog:	BB058523
Product Name:	Oxamarin
CAS:	15301-80-1
Synonyms:	6,7-Bis[2-(diethylamino)ethoxy]-4-methyl-2H-1-benzopyran-2-one; 4-Methyl-6,7-bis(diethylaminoethoxy)coumarin; 6,7-Bis[2-(diethylamino)ethoxy]-4-methylcoumarin; Oxamarin; SKF 17035-A; Coumarin

Technical Data

IUPAC Name:	6,7-bis[2-(diethylamino)ethoxy]-4-methylchromen-2-one
Description:	Oxamarin is known to be an Inflammation Inhibitors and also a potential antibacterial agent.
Molecular Weight:	390.52
Molecular Formula:	C22H34N2O4
Canonical SMILES:	CCN(CC)CCOC1=C(C=C2C(=C1)C(=CC(=O)O2)C)OCCN(CC)CC
InChI:	InChI=1S/C22H34N2O4/c1-6-23(7-2)10-12-26-20-15-18-17(5)14-22(25)28-19(18)16-21(20)27-13-11-24(8-3)9-4/h14-16H,6-13H2,1-5H3
InChI Key:	KDZPIXVLPYVHDO-UHFFFAOYSA-N
Melting Point:	47-49°C
Solubility:	DMSO (Slightly), Methanol (Slightly)
Appearance:	Off-White to Pale Beige Solid
Storage:	-20°C Freezer
References:	Marrero-Ponce, Y., et al. Bioorg. Medn. Chem., 13, 2881 (2005); Ponce, Y.M., et al. QSAR & Combinatorial Sci., 26, 469 (2007).

Complexity:	503
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	390.25185757
Formal Charge:	0
Heavy Atom Count:	28
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	390.25185757
Rotatable Bond Count:	12
Topological Polar Surface Area:	51.2Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.3