[4-[(4,6-Dichloro-1,3,5-triazin-2-yl)amino]phenyl]arsonic Acid (>90%) - CAS 69239-50-5

Catalog:	BB068056
Product Name:	[4-[(4,6-Dichloro-1,3,5-triazin-2-yl)amino]phenyl]arsonic Acid (>90%)
CAS:	69239-50-5
Synonyms:	N-(4,6-Dichloro-s-triazin-2-yl)arsanilic Acid; NSC 13777

Technical Data

IUPAC Name:	[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]arsonic acid
Description:	[4-[(4,6-Dichloro-1,3,5-triazin-2-yl)amino]phenyl]arsonic Acid is an intermediate in the synthesis of Melarsoprol (M215100), a drug used for the treatment of Arican trypanosomes, a sleeping sickness in humans, a disease that is typically fatal without chemotherapy.
Molecular Weight:	365
Molecular Formula:	C9H7AsCl2N4O3
Canonical SMILES:	C1=CC(=CC=C1NC2=NC(=NC(=N2)Cl)Cl)[As](=O)(O)O
InChI:	InChI=1S/C9H7AsCl2N4O3/c11-7-14-8(12)16-9(15-7)13-6-3-1-5(2-4-6)10(17,18)19/h1-4H,(H2,17,18,19)(H,13,14,15,16)
InChI Key:	BWKQQQFECMKHNX-UHFFFAOYSA-N
Melting Point:	>200 oC (Dec.)
Solubility:	DMSO (Slightly, Heated)
Appearance:	White to Off-White Solid
Storage:	Refrigerator, under inert atmosphere
References:	Banks, C.K., et la. J. Am. Chem. Soc., 66, 1771 (1944); Friedheim, E.A.H., et al. J. Am. Chem. Soc., 66, 1775 (1944).

Complexity:	340
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	363.911115
Formal Charge:	0
Heavy Atom Count:	19
Hydrogen Bond Acceptor Count:	7
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	363.911115
Rotatable Bond Count:	3
Topological Polar Surface Area:	108Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0