Methyl 2-Amino-6-nitrobenzoate - CAS 57113-89-0

Catalog:	BB029582
Product Name:	Methyl 2-Amino-6-nitrobenzoate
CAS:	57113-89-0
Synonyms:	2-amino-6-nitrobenzoic acid methyl ester; methyl 2-amino-6-nitrobenzoate

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Computed Properties

IUPAC Name:	methyl 2-amino-6-nitrobenzoate
Description:	Methyl 2-Amino-6-nitrobenzoate (CAS# 57113-89-0) is used as a reactant in the preparation of saliphenylhalamide and its simplified analogs as V-ATPase inhibitors.
Molecular Weight:	196.16
Molecular Formula:	C8H8N2O4
Canonical SMILES:	COC(=O)C1=C(C=CC=C1[N+](=O)[O-])N
InChI:	InChI=1S/C8H8N2O4/c1-14-8(11)7-5(9)3-2-4-6(7)10(12)13/h2-4H,9H2,1H3
InChI Key:	NFPMHGVGDWXWRJ-UHFFFAOYSA-N
Boiling Point:	339.2 °C at 760 mmHg
Density:	1.386 g/cm³
Appearance:	Solid
LogP:	2.06800

Publication Number	Title	Priority Date
US-2015148550-A1	Novel compounds as chloride channel blocking agent	20131127
US-9834537-B2	Compounds as chloride channel blocking agent	20131127
US-2009325987-A1	Quinazolinedione derivatives as trpa1 modulators	20080617
US-7951814-B2	Quinazolinedione derivatives as TRPA1 modulators	20080617
WO-2010004390-A1	Quinazoline dione derivatives as trpa1 modulators	20080617

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	238
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	196.04840674
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	196.04840674
Rotatable Bond Count:	2
Topological Polar Surface Area:	98.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5