Methyl 4-Acetamido-2-methoxybenzoate - CAS 4093-29-2

Catalog:	BB024724
Product Name:	Methyl 4-Acetamido-2-methoxybenzoate
CAS:	4093-29-2
Synonyms:	4-acetamido-2-methoxybenzoic acid methyl ester; methyl 4-acetamido-2-methoxybenzoate

Technical Data

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Computed Properties

IUPAC Name:	methyl 4-acetamido-2-methoxybenzoate
Description:	Methyl 4-Acetamido-2-methoxybenzoate (CAS# 4093-29-2) is an impurity of bromopride (B686645), which is an antiemetic.
Molecular Weight:	223.23
Molecular Formula:	C11H13NO4
Canonical SMILES:	CC(=O)NC1=CC(=C(C=C1)C(=O)OC)OC
InChI:	InChI=1S/C11H13NO4/c1-7(13)12-8-4-5-9(11(14)16-3)10(6-8)15-2/h4-6H,1-3H3,(H,12,13)
InChI Key:	OERVVBDWGVOBIS-UHFFFAOYSA-N
Boiling Point:	417.5 °C at 760 mmHg
Density:	1.21 g/cm³
MDL:	MFCD00065258
LogP:	1.51320

Publication Number	Title	Priority Date
CN-110818661-A	Preparation method of key intermediate 4-amino-5-halogenobenzofuran-7-carboxylic acid of 5-HT4 receptor agonist	20191202
CN-110818661-B	Preparation method of key intermediate 4-amino-5-halogenobenzofuran-7-carboxylic acid of 5-HT4 receptor agonist	20191202
WO-2020237131-A1	Fungicidal aryl amidines	20190523
CA-3051419-A1	Activators of the retinoic acid inducible gene "rig-i" pathway and methods of use thereof	20180817
US-2020055871-A1	Activators of the retinoic acid inducible gene "rig-i" pathway and methods of use thereof	20180817

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GHS Hazard Statement:	H302 (98.08%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P280, P301+P312, P302+P352, P305+P351+P338, P321, P330, P332+P313, P337+P313, P362, and P501
Signal Word:	Warning

Complexity:	267
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	223.08445790
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	223.08445790
Rotatable Bond Count:	4
Topological Polar Surface Area:	64.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2