Methyl 2-(3-Amino-4-hydroxyphenyl)acetate - CAS 78587-72-1

Catalog:	BB036199
Product Name:	Methyl 2-(3-Amino-4-hydroxyphenyl)acetate
CAS:	78587-72-1
Synonyms:	2-(3-amino-4-hydroxyphenyl)acetic acid methyl ester; methyl 2-(3-amino-4-hydroxyphenyl)acetate

Technical Data

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Computed Properties

IUPAC Name:	methyl 2-(3-amino-4-hydroxyphenyl)acetate
Description:	Methyl 2-(3-Amino-4-hydroxyphenyl)acetate (CAS# 78587-72-1) is used as reagent for the preparation of benzoxazole derivatives.
Molecular Weight:	181.19
Molecular Formula:	C9H11NO3
Canonical SMILES:	COC(=O)CC1=CC(=C(C=C1)O)N
InChI:	InChI=1S/C9H11NO3/c1-13-9(12)5-6-2-3-8(11)7(10)4-6/h2-4,11H,5,10H2,1H3
InChI Key:	CEPDWEWFQRUWPP-UHFFFAOYSA-N
MDL:	MFCD04125316
LogP:	1.27110

Publication Number	Title	Priority Date
AU-2018211529-A1	N-{[2-(piperidin-1-yl)phenyl](phenyl)methyl}-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxa zin-7-yl)acetamide derivatives and related compounds as ROR-gamma modulators for treating autoimmune diseases	20170127
CA-3050056-A1	Rorgamma modulators and uses thereof	20170127
CA-3050187-A1	N-{[2-(piperidin-1-yl)phenyl](phenyl)methyl}-2-(3-oxo-3,4-dihydro-2h-1,4-benzoxa zin-7-yl)acetamide derivatives and related compounds as ror-gamma modulators for treating autoimmune diseases	20170127
EP-3573960-A1	N-{[2-(piperidin-1-yl)phenyl](phenyl)methyl}-2-(3-oxo-3,4-dihydro-2h-1,4-benzoxa zin-7-yl)acetamide derivatives and related compounds as ror-gamma modulators for treating autoimmune diseases	20170127
EP-3573972-A1	Rorgamma modulators and uses thereof	20170127

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Complexity:	184
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	181.07389321
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	181.07389321
Rotatable Bond Count:	3
Topological Polar Surface Area:	72.6
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.6