Benzyl 4-methylidenepiperidine-1-carboxylate

HCID 15519136CAS 138163-12-9

Substructure search Find similar structures

Basic information

Standard SMILES: C=C1CCN(C(=O)OCc2ccccc2)CC1
InChIKey: FQLKVNIQHUASLU-UHFFFAOYSA-N
Molecular formula: C14H17NO2
Average molar mass: 231.29 g/mol
Monoisotopic mass: 231.12592878

Names & identifiers

Preferred name: Benzyl 4-methylidenepiperidine-1-carboxylate
IUPAC: benzyl 4-methylidenepiperidine-1-carboxylate
English name: 1-Cbz-4-methylene-piperidine
Molecular formula: C14H17NO2
Molecular weight: 231.29

Names & synonyms

138163-12-9BENZYL 4-METHYLIDENEPIPERIDINE-1-CARBOXYLATEDTXSID50573572RefChem:328513DTXCID70524344974-654-9benzyl 4-methylenepiperidine-1-carboxylate1-Cbz-4-methylene-piperidine1-Cbz-4-Methylenepiperidine1-PIPERIDINECARBOXYLIC ACID, 4-METHYLENE-, PHENYLMETHYL ESTERMFCD098346224-Methylene-piperidine-1-carboxylic acid benzyl ester

Show more names

N-CBZ-4-MethylenepiperidineN-Cbz-4-methylidenepiperidine1-Cbz-4-Methylenepiperidine - [M14292]Benzyl 4-methylene-1-piperidinecarboxylatePhenylmethyl 4-methylene-1-piperidinecarboxylate

Benzyl4-methylenepiperidine-1-carboxylate1-BENZYLOXYCARBONYL-4-METHYLENEPIPERIDINESCHEMBL2454574FQLKVNIQHUASLU-UHFFFAOYSA-NAKOS015969325PB14744AS-39040SY097146

Database identifiers

CAS: 138163-12-9
PubChem CID: 15519136
DTXSID: DTXSID50573572
EC Number: 974-654-9
Nikkaji: J1.584.745J

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 29.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 17
Formal charge: 0
Complexity: 272

Physicochemical properties

Boiling point: 146 °C · 146 °C(Press: 1 Torr)
Density: 1.11 · 1.11±0.1 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
pka: -1.46 · -1.46±0.20(Predicted)
Appearance: Colorless to light yellow Liquid
InChI: InChI=1S/C14H17NO2/c1-12-7-9-15(10-8-12)14(16)17-11-13-5-3-2-4-6-13/h2-6H,1,7-11H2
InChIKey: FQLKVNIQHUASLU-UHFFFAOYSA-N
SMILES: N1(C(OCC2=CC=CC=C2)=O)CCC(=C)CC1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): 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)

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