Methyl 3-Aminophenylacetate - CAS 52913-11-8

Catalog:	BB027979
Product Name:	Methyl 3-Aminophenylacetate
CAS:	52913-11-8
Synonyms:	2-(3-aminophenyl)acetic acid methyl ester; methyl 2-(3-aminophenyl)acetate

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Computed Properties

IUPAC Name:	methyl 2-(3-aminophenyl)acetate
Description:	Methyl 3-Aminophenylacetate (CAS# 52913-11-8) is a useful research chemical.
Molecular Weight:	165.19
Molecular Formula:	C9H11NO2
Canonical SMILES:	COC(=O)CC1=CC(=CC=C1)N
InChI:	InChI=1S/C9H11NO2/c1-12-9(11)6-7-3-2-4-8(10)5-7/h2-5H,6,10H2,1H3
InChI Key:	BVKGNQRDVFGNIW-UHFFFAOYSA-N
Boiling Point:	281.584 °C at 760 mmHg
Density:	1.143 g/cm³
MDL:	MFCD07366754
LogP:	1.56550

Publication Number	Title	Priority Date
WO-2020156357-A1	Compound having benzo seven-membered ring structure, preparation method therefor, and use thereof	20190202
CN-113365985-A	Compound with benzo seven-membered ring structure, preparation method and application thereof	20190202
US-2020071334-A1	Pyrrolopyrimidine compounds and uses thereof for modulating glucocerebrosidase activity	20180831
US-10882865-B2	Pyrrolopyrimidine compounds and uses thereof for modulating glucocerebrosidase activity	20180831
CN-109748840-A	A kind of synthetic method of 2- substituted indole derivative	20171102

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	159
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	165.078978594
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	165.078978594
Rotatable Bond Count:	3
Topological Polar Surface Area:	52.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.6