α-Glyceryl Anthranilate - CAS 71574-35-1

Catalog:	BB064453
Product Name:	α-Glyceryl Anthranilate
CAS:	71574-35-1
Synonyms:	Glyceryl 1-(2-Aminobenzoate); 2,3-Dihydroxypropyl Anthranilate; 1,2,3-Propanetriol, 1-(2-Aminobenzoate)

Technical Data

IUPAC Name:	2,3-dihydroxypropyl 2-aminobenzoate
Description:	α-Glyceryl Anthranilate is an intermediate in the synthesis of Floctafenine (F401700), an nonsteroidal antiinflammatory drug (NSAID) used in inflammatory disorders.
Molecular Weight:	211.21
Molecular Formula:	C10H13NO4
Canonical SMILES:	C1=CC=C(C(=C1)C(=O)OCC(CO)O)N
InChI:	InChI=1S/C10H13NO4/c11-9-4-2-1-3-8(9)10(14)15-6-7(13)5-12/h1-4,7,12-13H,5-6,11H2
InChI Key:	VHWSRELATOUTAG-UHFFFAOYSA-N
Solubility:	DCM, Methanol
Appearance:	Light Pink Solid
References:	Al-Omari, M. M., et al. Pharma. Sci., 3, 73 (1997).

Complexity:	210
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	211.0844579
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	211.0844579
Rotatable Bond Count:	5
Topological Polar Surface Area:	92.8Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	0.9