CAS 134464-79-2 tert-Butyl 4-sulfanylpiperidine-1-carboxylate (HCID 21906090)

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Basic information

CAS: 134464-79-2
Standard SMILES: CC(C)(C)OC(=O)N1CCC(S)CC1
InChIKey: USYCVFFWCMHPPG-UHFFFAOYSA-N
Molecular formula: C10H19NO2S
Average molar mass: 217.33 g/mol
Monoisotopic mass: 217.11364985

Names & identifiers

Preferred name: tert-Butyl 4-sulfanylpiperidine-1-carboxylate
IUPAC: tert-butyl 4-sulfanylpiperidine-1-carboxylate
English name: tert-butyl 4-mercaptopiperidine-1-carboxylate
Molecular formula: C10H19NO2S
Molecular weight: 217.33

Names & synonyms

134464-79-2TERT-BUTYL 4-SULFANYLPIPERIDINE-1-CARBOXYLATEDTXSID80619851RefChem:383647DTXCID30570605676-336-2tert-Butyl 4-mercaptopiperidine-1-carboxylate1-Boc-4-mercapto-piperidine1-N-Boc-4-MercaptopiperidineMFCD105660371-Boc-4-mercaptopiperidine1-Piperidinecarboxylic acid, 4-mercapto-, 1,1-dimethylethyl ester

Show more names

1-tert-Butoxycarbonylpiperidine-4-thioltert-Butyl 4-Mercaptopiperidin-1-carboxylatetert-butyl 4-mercapto-1-piperidinecarboxylate4-mercapto-1-Piperidinecarboxylic acid 1,1-dimethylethyl ester (9CI ACI)1-Piperidinecarboxylic acid, 4-mercapto-, 1,1-dimethylethyl ester (9CI, ACI)

4-Mercapto-piperidine-1-carboxylic acid tert-butyl ester1-Boc-piperidine-4-thiol1-Piperidi4-mercaptopiperidine-1-carboxylic acid tert-butyl estertert-Butyl4-mercaptopiperidine-1-carboxylateSCHEMBL1244691USYCVFFWCMHPPG-UHFFFAOYSA-NAKOS015949500

Database identifiers

CAS

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 30.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 205

Physicochemical properties

Melting point: 41 · 41-42°
Boiling point: 294.2 · 294.2±33.0 °C(Predicted)
Density: 1.08 · 1.08±0.1 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
pka: 10.52 · 10.52±0.20(Predicted)
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07,GHS08,GHS09
Signal word: Danger
Hazard statements: 315 · H315-H319-H413-H372
Precautionary statements: 501 · P501-P273-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

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, P317, 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 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 CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Danger
Symbol(GHS): GHS07,GHS08,GHS09
Hazard statements: H315-H319-H413-H372
Precautionary statements: P501-P273-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313