1-Boc-2-phenyl-piperidin-4-one

HCID 44558601

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Basic information

CAS: 849928-30-9
Standard SMILES: CC(C)(C)OC(=O)N1CCC(=O)CC1c1ccccc1
InChIKey: UMUHNUZMXNXCMV-UHFFFAOYSA-N
Molecular formula: C16H21NO3
Average molar mass: 275.34 g/mol
Monoisotopic mass: 275.15214353

Names & identifiers

Preferred name: 1-Boc-2-phenyl-piperidin-4-one
IUPAC: tert-butyl 4-oxo-2-phenylpiperidine-1-carboxylate
English name: 1-BOC-2-PHENYL-PIPERIDIN-4-ONE
Molecular formula: C16H21NO3
Molecular weight: 275.34

Names & synonyms

1-Boc-2-phenyl-piperidin-4-oneRefChem:430065805-401-11-Boc-2-phenyl-4-piperidinone849928-30-9tert-butyl 4-oxo-2-phenylpiperidine-1-carboxylateMFCD04035609SCHEMBL642698DTXSID706594681-Piperidinecarboxylic acid, 4-oxo-2-phenyl-, 1,1-dimethylethyl estertert-butyl 4-oxo-2-phenyl-piperidine-1-carboxylate1-Boc-2-phenyl-4-piperidone

Show more names

1-N-BOC-2-PHENYL-PIPERIDIN-4-ONE4-oxo-2-phenyl-1-piperidinecarboxylic acid tert-butyl ester

AKOS015836530CS-W018833GS-4485SY110809EN300-217233F078065(+/-)-tert-butyl 4-oxo-2-phenylpiperidine-1-carboxylate

Database identifiers

CAS: 849928-30-9
PubChem CID: 44558601
DTXSID: DTXSID70659468
EC Number: 805-401-1

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 46.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 20
Formal charge: 0
Complexity: 366

Physicochemical properties

Boiling point: 400.8 · 400.8±45.0 °C(Predicted)
Density: 1.122 · 1.122±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: -2.33 · -2.33±0.40(Predicted)
Appearance: Off-white to light yellow Solid
CAS DataBase Reference: 849928 · 849928-30-9(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335-H302
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
Safety Statements: 24 · 24/25

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
Hazard statements: H315-H319-H335-H302
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P