Methyl 4-Amino-5-chloro-2-methoxy-3-nitrobenzoate - CAS 457947-61-4

Catalog:	BB059975
Product Name:	Methyl 4-Amino-5-chloro-2-methoxy-3-nitrobenzoate
CAS:	457947-61-4
Synonyms:	4-Amino-5-chloro-2-methoxy-3-nitrobenzoic Acid Methyl Ester

Technical Data

IUPAC Name:	methyl 4-amino-5-chloro-2-methoxy-3-nitrobenzoate
Description:	Methyl 4-Amino-5-chloro-2-methoxy-3-nitrobenzoate is an intermediate formed in the synthesis of (3,4-Di-[4-(2-carboxyethylcarbamoyl)phenylazo]salicylic Acid (D431100), an impurity of Balsalazide (B116300), an anti-inflammatory agent for the gastrointestinal system.
Molecular Weight:	260.63
Molecular Formula:	C9H9ClN2O5
Canonical SMILES:	COC1=C(C(=C(C=C1C(=O)OC)Cl)N)[N+](=O)[O-]
InChI:	InChI=1S/C9H9ClN2O5/c1-16-8-4(9(13)17-2)3-5(10)6(11)7(8)12(14)15/h3H,11H2,1-2H3
InChI Key:	IHQKJDKMQBJBML-UHFFFAOYSA-N
Solubility:	Chloroform, DMSO, Methanol
Appearance:	Yellow Solid

Complexity:	308
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	260.0199991
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	260.0199991
Rotatable Bond Count:	3
Topological Polar Surface Area:	107Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1