1-Benzyl-3,3-dimethyl-4-piperidone - CAS 173186-91-9

Catalog:	BB012891
Product Name:	1-Benzyl-3,3-dimethyl-4-piperidone
CAS:	173186-91-9
Synonyms:	3,3-dimethyl-1-(phenylmethyl)-4-piperidinone; 1-benzyl-3,3-dimethylpiperidin-4-one

Technical Data

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Computed Properties

IUPAC Name:	1-benzyl-3,3-dimethylpiperidin-4-one
Description:	1-Benzyl-3,3-dimethyl-4-piperidone (CAS# 173186-91-9) is a useful research chemical for organic synthesis and other chemical processes.
Molecular Weight:	217.31
Molecular Formula:	C14H19NO
Canonical SMILES:	CC1(CN(CCC1=O)CC2=CC=CC=C2)C
InChI:	InChI=1S/C14H19NO/c1-14(2)11-15(9-8-13(14)16)10-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3
InChI Key:	YKQMBPQMCWGNDY-UHFFFAOYSA-N
Boiling Point:	317.995 °C at 760 mmHg
Density:	1.031 g/cm³
MDL:	MFCD09908040
LogP:	2.42550

Publication Number	Title	Priority Date
WO-2020012427-A1	Compounds and compositions for the treatment of cystic fibrosis	20180713
EP-3820867-A1	Compounds and compositions for the treatment of cystic fibrosis	20180713
US-2021292324-A1	Compounds and compositions for the treatment of cystic fibrosis	20180713
US-10336697-B2	Spiro[cyclobutane-1,3â€²-indolin]-2â€²-one derivatives as bromodomain inhibitors	20150616
US-2018186739-A1	Spiro[cyclobutane-1,3'-indolin]-2'-one derivatives as bromodomain inhibitors	20150616

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Related Functional Groups

Piperidones

[3731-16-6]
Ethyl 2-oxo-3-piperidinecarboxylate
[1525448-33-2]
1-Boc-2,2-dimethyl-3-piperidinone
[32161-06-1]
N-Acetyl-4-piperidone
[1267039-62-2]
3-(2-Chlorophenyl)-2-piperidone
[174184-13-5]
1-Cbz-3-bromo-4-oxopiperidine
[1215071-17-2]
N-Boc-3,3-difluoropiperidin-4-one

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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:	254
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	217.146664230
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	217.146664230
Rotatable Bond Count:	2
Topological Polar Surface Area:	20.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1