CAS 287192-97-6 tert-Butyl 4-ethynylpiperidine-1-carboxylate (HCID 15550481)

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Basic information

CAS: 287192-97-6
Standard SMILES: C#CC1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: INUWDZDWSJJFSQ-UHFFFAOYSA-N
Molecular formula: C12H19NO2
Average molar mass: 209.28 g/mol
Monoisotopic mass: 209.14157885

Names & identifiers

Preferred name: tert-Butyl 4-ethynylpiperidine-1-carboxylate
IUPAC: tert-butyl 4-ethynylpiperidine-1-carboxylate
English name: 1-Boc-4-ethynylpiperidine
Molecular formula: C12H19NO2
Molecular weight: 209.28

Names & synonyms

287192-97-6tert-butyl 4-ethynylpiperidine-1-carboxylateDTXSID90573995RefChem:383608DTXCID10524767800-751-11-Boc-4-ethynylpiperidineMFCD09038026N-Boc-4-ethynylpiperidine4-Ethynylpiperidine-1-carboxylic acid tert-butyl ester1-PIPERIDINECARBOXYLIC ACID, 4-ETHYNYL-, 1,1-DIMETHYLETHYL ESTERSCHEMBL427670

Show more names

1-Boc-4-ethynylpiperidinert-butyl4-ethynylpiperidine-1-carboxylateTert-butyl4-ethynylpiperidin-1-carboxylatetert-butyl 4-ethynyl-1-piperidinecarboxylate4-Ethynylpiperidine-1-carboxylic acid tert-butyl ester - [E0461]

AKOS0158361994-ethynyl-piperidine-1-carboxylic acid tert-butyl esterSY033621tert-butyl 4-ethynyl-piperidine-1-carboxylate1-Boc-4-ethynyl-piperidineN-BOC4-ethynylpiperidinA5423N-BOC-4-ethynylpiperidin

Database identifiers

CAS: 287192-97-6
PubChem CID: 15550481
DTXSID

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 29.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 274

Physicochemical properties

Boiling point: 269.6 · 269.6±29.0 °C(Predicted)
Density: 1.02 · 1.02±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: -2.2 · -2.20±0.40(Predicted)
Appearance: White to off-white Solid
InChI: InChI=1S/C12H19NO2/c1-5-10-6-8-13(9-7-10)11(14)15-12(2,3)4/h1,10H,6-9H2,2-4H3
InChIKey: INUWDZDWSJJFSQ-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCC(C#C)CC1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H319-H315
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Safety & regulation

GHS classification

GHS Classification · 4 items

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 4 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
Hazard statements: H335-H319-H315
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362