6-Chloro-2-methyl-4H-3,1-benzoxazin-4-one - CAS 7033-50-3

Catalog:	BB070333
Product Name:	6-Chloro-2-methyl-4H-3,1-benzoxazin-4-one
CAS:	7033-50-3
Synonyms:	2-Methyl-6-chloro-4H-3,1-benzoxazin-4-one; 6-Chloro-2-methylbenzo[d][1,3]oxazin-4-one; NSC 155704

Technical Data

IUPAC Name:	6-chloro-2-methyl-3,1-benzoxazin-4-one
Description:	6-Chloro-2-methyl-4H-3,1-benzoxazin-4-one is used in the synthesis of novel 7-aminoquinazoline derivatives which exhibits anti-tumor and anti-convulsant activity;Also, it is an intermediate used in the synthesis of N-Demethyl Chlordiazepoxide-d5 (D230827), which is the deuterium labeled analogue of N-Demethyl Chlordiazepoxide (D230825), the main metabolite of anxiolytic drug Chlordiazepoxide (C327050).
Molecular Weight:	195.6
Molecular Formula:	C9H6ClNO2
Canonical SMILES:	CC1=NC2=C(C=C(C=C2)Cl)C(=O)O1
InChI:	InChI=1S/C9H6ClNO2/c1-5-11-8-3-2-6(10)4-7(8)9(12)13-5/h2-4H,1H3
InChI Key:	UXMVQZIDRMBYRK-UHFFFAOYSA-N
Solubility:	Chloroform
Appearance:	Off-white Solid
Storage:	Refrigerator, under inert atmosphere
References:	El-Azab, A. S., et al. Bioorg. Med. Chem. Lett., 22, 1879-1885 (2012); MacDonald, A., et al. Anal. Profiles Drug Subs., 1, 15 (1972); Greenblatt, D.J., et al. Clin. Pharmacokinet., 3, 381 (1978); Barbone, F., et al. Lancet, 352, 1331 (1998); Miki, A., et al. J. Anal. Toxicol., 26, 87 (2002).

Complexity:	264
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	195.0087061
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	195.0087061
Rotatable Bond Count:	0
Topological Polar Surface Area:	38.7Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9