3,4-Dihydroxyhippuric Acid - CAS 16533-60-1

Catalog:	BB062957
Product Name:	3,4-Dihydroxyhippuric Acid
CAS:	16533-60-1
Synonyms:	N-Protocatechuoylglycine; Protocatechuylglycine

Technical Data

IUPAC Name:	2-[(3,4-dihydroxybenzoyl)amino]acetic acid
Description:	3,4-Dihydroxy-hippuric Acid is a metabolite of 3,4-methylenedioxymethylamphetamine (M303985).
Molecular Weight:	211.17
Molecular Formula:	C9H9NO5
Canonical SMILES:	C1=CC(=C(C=C1C(=O)NCC(=O)O)O)O
InChI:	InChI=1S/C9H9NO5/c11-6-2-1-5(3-7(6)12)9(15)10-4-8(13)14/h1-3,11-12H,4H2,(H,10,15)(H,13,14)
InChI Key:	QVGDKHUNWDVPOR-UHFFFAOYSA-N
Melting Point:	>196°C (dec.)
Solubility:	DMSO (Slightly), Methanol (Slightly)
Appearance:	White to Light Yellow Solid
Storage:	Refrigerator
References:	Enssilin, H. et al. Drug Metab. Disp., 24, 813 (1996); Ellison, G., et al. Science, 201, 276 (1978), Escubedo, E., et al. J. Pharmacol. Exp. Ther., 315, 658 (2005); Fayuk, D., et al. J. Physiol., 566, 759 (2005), Tretter, L., et al. Neurochem. Int., 50, 139 (2007),.

Complexity:	255
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	211.04807239
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	4
Isotope Atom Count:	0
Monoisotopic Mass:	211.04807239
Rotatable Bond Count:	3
Topological Polar Surface Area:	107Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.5