1-Benzyl-3-piperidone hydrochloride hydrate - CAS 50606-58-1

Catalog:	BB027133
Product Name:	1-Benzyl-3-piperidone hydrochloride hydrate
CAS:	50606-58-1
Synonyms:	1-benzylpiperidin-3-one;hydrochloride

Technical Data

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Computed Properties

IUPAC Name:	1-benzylpiperidin-3-one;hydrochloride
Description:	1-Benzyl-3-piperidone hydrochloride hydrate (CAS# 50606-58-1) is a useful research chemical.
Molecular Weight:	225.71 (anhydrous basis)
Molecular Formula:	C12H15NO · HCl · xH2O
Canonical SMILES:	C1CC(=O)CN(C1)CC2=CC=CC=C2.Cl
InChI:	InChI=1S/C12H15NO.ClH/c14-12-7-4-8-13(10-12)9-11-5-2-1-3-6-11;/h1-3,5-6H,4,7-10H2;1H
InChI Key:	OVWSFXNSJDMRPV-UHFFFAOYSA-N
Boiling Point:	294.6 °C at 760 mmHg
MDL:	MFCD00023277
LogP:	2.52710

Publication Number	Title	Priority Date
CN-110734393-A	Preparation method of N-benzyl-3-oxopiperidine-4-carboxylic acid ethyl ester hydrochloride	20191111
CN-107698493-A	A kind of preparation method of the piperidones of N Boc 3	20171115
AU-2018312326-A1	Heterocyclic compound and use thereof	20170803
CA-3071972-A1	Heterocyclic compound and use thereof	20170803
CN-111051295-A	Heterocyclic compounds and their use	20170803

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Related Functional Groups

Piperidones

[52763-21-0]
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[518990-24-4]
Ethyl 2-Oxo-2-(1-Boc-4-oxo-3-piperidyl)acetate
[3731-16-6]
Ethyl 2-oxo-3-piperidinecarboxylate
[1525448-33-2]
1-Boc-2,2-dimethyl-3-piperidinone
[1303968-37-7]
2,2-Dimethyl-4-piperidone Hydrochloride

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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:	2
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	225.0920418
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	225.0920418
Rotatable Bond Count:	2
Topological Polar Surface Area:	20.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0