CAS 664362-16-7 tert-Butyl 3-ethynylpiperidine-1-carboxylate (HCID 21963855)

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Basic information

CAS: 664362-16-7
Standard SMILES: C#CC1CCCN(C(=O)OC(C)(C)C)C1
InChIKey: IJHRDEPFBAXIMW-UHFFFAOYSA-N
Molecular formula: C12H19NO2
Average molar mass: 209.28 g/mol
Monoisotopic mass: 209.14157885

Names & identifiers

Preferred name: tert-Butyl 3-ethynylpiperidine-1-carboxylate
IUPAC: tert-butyl 3-ethynylpiperidine-1-carboxylate
English name: 1-Piperidinecarboxylic acid, 3-ethynyl-, 1,1-dimethylethyl ester
Molecular formula: C12H19NO2
Molecular weight: 209.28

Names & synonyms

664362-16-7tert-butyl 3-ethynylpiperidine-1-carboxylateDTXSID10620879RefChem:383388DTXCID90571633875-448-01-Boc-3-Ethynylpiperidine1-Piperidinecarboxylic acid, 3-ethynyl-, 1,1-dimethylethyl esterMFCD10698159SCHEMBL192227IJHRDEPFBAXIMW-UHFFFAOYSA-N3-ETHYNYL-PIPERIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Show more names

tert-Butyl 3-ethynyl-piperidin-1-carboxylate1-Piperidinecarboxylicacid,3-ethynyl-,1,1-dimethytert-Butyl 3-ethynylpiperidine-1-carboxylate - [B1855]3-Ethynylpiperidine-1-carboxylic acid tert-butyl ester3-Ethynyl-1-piperidinecarboxylicacid1,1-dimethylethylester3-ethynyl-1-Piperidinecarboxylic acid 1,1-dimethylethyl ester (9CI ACI)1-Piperidinecarboxylic acid, 3-ethynyl-, 1,1-dimethylethyl ester (9CI, ACI)

AKOS016003745CS-W003948PB13299SB13861SB13862DS-13114SY042117DB-073756

Database identifiers

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: 282

Physicochemical properties

Boiling point: 269.6 · 269.6±29.0 °C(Predicted)
Density: 1.02 · 1.02
storage temp.: 2 · 2-8°C
pka: -2.37 · -2.37±0.40(Predicted)
Appearance: White to off-white Solid
InChI: InChI=1S/C12H19NO2/c1-5-10-7-6-8-13(9-10)11(14)15-12(2,3)4/h1,10H,6-9H2,2-4H3
InChIKey: IJHRDEPFBAXIMW-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCCC(C#C)C1
Symbol(GHS): 8 · GHS08
Signal word: Warning
Hazard statements: 341 · H341
Precautionary statements: 501 · P501-P202-P201-P280-P308+P313-P405

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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.