2-(5-Chloro-2-ureidophenyl)acetic Acid - CAS 100666-71-5

Catalog:	BB062469
Product Name:	2-(5-Chloro-2-ureidophenyl)acetic Acid
CAS:	100666-71-5
Synonyms:	(5-Chloro-2-ureidophenyl)acetic Acid; 2-[(Aminocarbonyl)amino]-5-chlorobenzeneacetic Acid

Technical Data

IUPAC Name:	2-[2-(carbamoylamino)-5-chlorophenyl]acetic acid
Description:	2-(5-Chloro-2-ureidophenyl)acetic Acid is an intermediate in the synthesis of Tenidap (T018330), one of the nonsteroidal antiinflammatory drugs (NSAIDs).
Molecular Weight:	228.63
Molecular Formula:	C9H9ClN2O3
Canonical SMILES:	C1=CC(=C(C=C1Cl)CC(=O)O)NC(=O)N
InChI:	InChI=1S/C9H9ClN2O3/c10-6-1-2-7(12-9(11)15)5(3-6)4-8(13)14/h1-3H,4H2,(H,13,14)(H3,11,12,15)
InChI Key:	TVPAHVAHFPSRPN-UHFFFAOYSA-N
Solubility:	Methanol, DMSO
Appearance:	Yellow Solid
References:	Kumar, P., et al. Org. Proc. Res. Develop., 5, 61 (2001); Rusek, F.W., et al. J. Labelled. Comp. Radiopharma., 38, 207 (1996).

Complexity:	260
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	228.0301698
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	228.0301698
Rotatable Bond Count:	3
Topological Polar Surface Area:	92.4Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.6