Methyl 3-Nitrophenylacetate - CAS 10268-12-9

Catalog:	BB000913
Product Name:	Methyl 3-Nitrophenylacetate
CAS:	10268-12-9
Synonyms:	2-(3-nitrophenyl)acetic acid methyl ester; methyl 2-(3-nitrophenyl)acetate

Technical Data

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Computed Properties

IUPAC Name:	methyl 2-(3-nitrophenyl)acetate
Description:	Methyl 3-Nitrophenylacetate (CAS# 10268-12-9) is a useful research chemical.
Molecular Weight:	195.17
Molecular Formula:	C9H9NO4
Canonical SMILES:	COC(=O)CC1=CC(=CC=C1)[N+](=O)[O-]
InChI:	InChI=1S/C9H9NO4/c1-14-9(11)6-7-3-2-4-8(5-7)10(12)13/h2-5H,6H2,1H3
InChI Key:	BFGYITRIATVARH-UHFFFAOYSA-N
Boiling Point:	305.8 °C at 760 mmHg
Density:	1.266 g/cm³
LogP:	1.83350

Publication Number	Title	Priority Date
US-2021053961-A1	Substituted benzyl-triazole compounds for cbl-b inhibition, and further uses thereof	20190626
WO-2020264398-A1	Substituted benzyl-triazole compounds for cbl-b inhibition, and further uses thereof	20190626
TW-202039436-A	Inhibitors of tgf-beta r1 (alk5) useful to treat cell proliferation disorders	20181227
WO-2020139636-A1	(pyridin-2-yl)amine derivatives as tgf-beta r1 (alk5) inhibitors for the treatment of cancer	20181227
CN-113348167-A	(pyridin-2-yl) amine derivatives as TGF-beta R1(ALK5) inhibitors for the treatment of cancer	20181227

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Complexity:	223
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	195.05315777
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	195.05315777
Rotatable Bond Count:	3
Topological Polar Surface Area:	72.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8