Methyl 3-(4-Pyridyl)-3-oxopropanoate - CAS 829-45-8

Catalog:	BB036940
Product Name:	Methyl 3-(4-Pyridyl)-3-oxopropanoate
CAS:	829-45-8
Synonyms:	3-oxo-3-pyridin-4-ylpropanoic acid methyl ester; methyl 3-oxo-3-pyridin-4-ylpropanoate

Technical Data

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Computed Properties

IUPAC Name:	methyl 3-oxo-3-pyridin-4-ylpropanoate
Description:	Methyl 3-(4-Pyridyl)-3-oxopropanoate (CAS# 829-45-8) is a useful research chemical.
Molecular Weight:	179.17
Molecular Formula:	C9H9NO3
Canonical SMILES:	COC(=O)CC(=O)C1=CC=NC=C1
InChI:	InChI=1S/C9H9NO3/c1-13-9(12)6-8(11)7-2-4-10-5-3-7/h2-5H,6H2,1H3
InChI Key:	KJDIWFXVVDOKCM-UHFFFAOYSA-N
Boiling Point:	276.491 °C at 760 mmHg
Density:	1.189 g/cm³
LogP:	0.82740

Publication Number	Title	Priority Date
WO-2020161163-A1	Herbicidal compounds	20190206
WO-2020001475-A1	Phosphorus-containing prodrugs of gemcitabine	20180629
CN-111655710-A	Gemcitabine phosphorus-containing prodrugs	20180629
AU-2019296174-A1	Phosphorus-containing prodrugs of gemcitabine	20180629
KR-20210038562-A	Gemcitabine's phosphorus-containing prodrug	20180629

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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+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	197
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	179.058243149
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	179.058243149
Rotatable Bond Count:	4
Topological Polar Surface Area:	56.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.6