3-Methyl-4-piperidinone - CAS 5773-58-0

Catalog:	BB029801
Product Name:	3-Methyl-4-piperidinone
CAS:	5773-58-0
Synonyms:	3-methyl-4-piperidinone; 3-methylpiperidin-4-one

Technical Data

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Patents

Computed Properties

IUPAC Name:	3-methylpiperidin-4-one
Description:	3-Methyl-4-piperidinone (CAS# 5773-58-0) is a useful research chemical.
Molecular Weight:	113.16
Molecular Formula:	C6H11NO
Canonical SMILES:	CC1CNCCC1=O
InChI:	InChI=1S/C6H11NO/c1-5-4-7-3-2-6(5)8/h5,7H,2-4H2,1H3
InChI Key:	KTWRIXHINMYODR-UHFFFAOYSA-N
Boiling Point:	182.6 °C at 760 mmHg
Density:	0.951 g/cm³
Appearance:	Liquid
LogP:	0.51370

Publication Number	Title	Priority Date
WO-2021097057-A1	5-membered heteroarylaminosulfonamides for treating conditions mediated by deficient cftr activity	20191112
WO-2021015594-A1	Organic light emitting compound and organic light emitting device	20190724
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WO-2020197991-A1	Bridged tricyclic carbamoylpyridone compounds and their pharmaceutical use	20190322
US-2020190064-A1	Thrb receptor agonist compound and preparation method and use thereof	20181213

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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, P310, P312, P321, P330, P332+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	101
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	113.084063974
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	113.084063974
Rotatable Bond Count:	0
Topological Polar Surface Area:	29.1 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.2