1-(4-Pyridyl)-1,3-butanedione - CAS 75055-73-1

Catalog:	BB035229
Product Name:	1-(4-Pyridyl)-1,3-butanedione
CAS:	75055-73-1
Synonyms:	1-pyridin-4-ylbutane-1,3-dione; 1-pyridin-4-ylbutane-1,3-dione

Technical Data

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Computed Properties

IUPAC Name:	1-pyridin-4-ylbutane-1,3-dione
Description:	1-(4-Pyridyl)-1,3-butanedione (CAS# 75055-73-1) is a useful research chemical.
Molecular Weight:	163.17
Molecular Formula:	C9H9NO2
Canonical SMILES:	CC(=O)CC(=O)C1=CC=NC=C1
InChI:	InChI=1S/C9H9NO2/c1-7(11)6-9(12)8-2-4-10-5-3-8/h2-5H,6H2,1H3
InChI Key:	BZZPMCZQQJWNTB-UHFFFAOYSA-N
Boiling Point:	291.3 °C at 760 mmHg
Density:	1.13 g/cm³
MDL:	MFCD07438022
LogP:	1.24340

Publication Number	Title	Priority Date
CN-108203408-B	Pyrazole compound containing N-aryl sulfonate as well as synthesis and application thereof	20180312
US-10385079-B2	Preparation method for tedizolid, tedizolid intermediate, and preparation method therefor	20151103
WO-2017076285-A1	Preparation method for tedizolid, tedizolid intermediate, and preparation method therefor	20151103
AU-2014365904-A1	N1-(3,3,3-trifluoro-2-hydroxo-2-methylpropionyl)-piperidine derivatives as inhibitors of pyruvate dehydrogenase kinase	20131217
AU-2014365904-B2	N1-(3,3,3-trifluoro-2-hydroxo-2-methylpropionyl)-piperidine derivatives as inhibitors of pyruvate dehydrogenase kinase	20131217

PMID	Publication Date	Title	Journal
20121071	20100301	Two-step assembly of multinuclear metallacycles with half-sandwich Ir, Rh, and Ru fragments for counteranion encapsulation	Inorganic chemistry

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[959574-98-2]
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[1006443-01-1]
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GHS Hazard Statement:	H302 (50%): 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:	183
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	163.063328530
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	163.063328530
Rotatable Bond Count:	3
Topological Polar Surface Area:	47 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.2