CAS 130495-08-8 (S)-N-Boc-2-ethynylpyrrolidine (HCID 11030701)

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Basic information

CAS: 130495-08-8
Standard SMILES: C#C[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIKey: MKFYNQAKTJFISL-SECBINFHSA-N
Molecular formula: C11H17NO2
Average molar mass: 195.26 g/mol
Monoisotopic mass: 195.12592878

Names & identifiers

Preferred name: (S)-N-Boc-2-ethynylpyrrolidine
IUPAC: tert-butyl (2S)-2-ethynylpyrrolidine-1-carboxylate
English name: 5-(Chloromethyl)-3-bromoisoxazole
Molecular formula: C11H17NO2
Molecular weight: 195.26

Names & synonyms

(S)-N-BOC-2-ETHYNYLPYRROLIDINERefChem:408195863-614-5130495-08-8(S)-tert-butyl 2-ethynylpyrrolidine-1-carboxylate(S)-1-Boc-2-Ethynylpyrrolidinetert-butyl (2S)-2-ethynylpyrrolidine-1-carboxylateMFCD10698161tert-butyl (S)-2-ethynylpyrrolidine-1-carboxylate1-Pyrrolidinecarboxylic acid, 2-ethynyl-, 1,1-dimethylethyl ester, (2S)-(S)-N-tert-Butoxycarbonyl-2-ethynylpyrrolidineSCHEMBL231219

Show more names

5-(Chloromethyl)-3-bromoisoxazole1,1-Dimethylethyl (2S)-2-ethynyl-1-pyrrolidinecarboxylate(2S)-1-Pyrrolidinecarboxylic acid 2-ethynyl-1,1-diMethylethyl ester

DTXSID004525601-BOC-2-(S)-ethynylpyrrolidineMKFYNQAKTJFISL-SECBINFHSA-N(S)-N-Boc-2-Ethynyl-pyrrolidine(2S)-1-Boc-2-ethynylpyrrolidineCS-B1739AKOS025294281AS-36517

Database identifiers

CAS: 130495-08-8
PubChem CID: 11030701

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 29.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 269

Physicochemical properties

Boiling point: 249 ℃ · 249℃
Density: 1.04 · 1.04
Flash point: 104 ℃ · 104℃
storage temp.: 2 · 2-8°C
pka: -3.156 · -3.156±0.40(predicted)
Appearance: Colorless to light yellow Liquid
optical activity: -129.8 ° · -129.8°(C=1.0g/100ml MEOH)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

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

Aggregated GHS information provided per 3 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 CategoriesSkin Irrit. 2 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H335-H315-H319
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P