Piperonylamine

HCID 2723901

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 320589-77-3
Standard SMILES: Cl.O.O=C1CCNCC1
InChIKey: SXWRTZOXMUOJER-UHFFFAOYSA-N
Molecular formula: C5H12ClNO2
Average molar mass: 153.61 g/mol
Monoisotopic mass: 153.0556563

Names & identifiers

Preferred name: Piperonylamine
IUPAC: piperidin-4-one;hydrate;hydrochloride
English name: 4-Piperidone hydrochloride hydrate
Molecular formula: C5H9NO.ClH.H2O
Molecular weight: 153.61

Names & synonyms

320589-77-34-piperidinone hydrochloride hydrateEINECS 254-779-9RefChem:8636251,3Benzodioxole5methylamineBenzo1,3dioxole5methylamine3,4(Methylenedioxy)benzylamine110-903-2PiperonylaminePiperidin-4-one hydrochloride hydrate4-piperidone hydrochloride monohydrate4-piperidone hydrochloride hydrate

Show more names

TIMTEC-BB SBB0040364-Piperidinone HCl H2OPiperidone Hydrochloride Monohydrate4-Piperidinone, hydrochloride, hydrate4-Piperidinone,hydrochloride, hydrate (1:1:1)Search Results Web results 4-Piperidinone monohydrate hydrochloride CAS 320589-77-3

piperidin-4-one hydrate hydrochloride4-Piperidinone, hydrochloride, monohydratepiperidin-4-one;hydrate;hydrochlorideMFCD001506164-Piperidone monohydrate, HCl4-piperidinone monohydrate hydrochloride4-Piperidone hydrate hydrochloride4-piperidinone hydrate hydrochloride

Database identifiers

CAS: 320589-77-3、40064-34-4
PubChem CID: 2723901
DTXSID: DTXSID80960517
UNII: 8KV84ZVM5K
EC Number: 110-903-2

Properties

Computed structural properties

Topological polar surface area: 30.1 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 72.1

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)

Physical DescriptionClear dark yellow liquid; [Sigma-Aldrich MSDS]

Physicochemical properties

Melting point: 94 · 94~96℃
storage temp.: 30 °C · Store below +30°C.
PH: 4 · 4.0-5.5 (100g/L in H2O)
InChI: 1S/C5H9NO.ClH.H2O/c7-5-1-3-6-4-2-5;;/h6H,1-4H2;1H;1H2
InChIKey: SXWRTZOXMUOJER-UHFFFAOYSA-N
SMILES: [Cl-].N1CCC(=O)CC1.O.[H+]
UNSPSC Code: 12352107 · 12352107
NACRES: 22 · NA.22
WGK Germany: 3 · WGK 3
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazards SummaryAn irritant; May induce methemoglobinemia; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Toxicology

Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect

Safety data

wgk: WGK 3
Storage Class: 11 - Combustible Solids

Chemistry & industry

Applications

Uses4-Piperidone Monohydrate Hydrochloride is the hydrated form of 4-Piperidinone Hydrochloride. 4-Piperidinone Hydrochloride is a useful reagent for Fentanyl (F275000) synthesis. Fentanyl is an analgesic.