Grundinformationen
- Standard-SMILES
CC(C)(C)OC(=O)N1CCC(CO)C1- InChIKey
HKIGXXRMJFUUKV-UHFFFAOYSA-N- Summenformel
- C10H19NO3
- Durchschnittliche Molmasse
- 201,26 g/mol
- Monoisotopische Masse
- 201,13649347
Namen und Bezeichner
- Bevorzugter Name
- tert-Butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate
- IUPAC
- tert-butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate
- Englischer Name
- 1-Boc-3-hydroxymethylpyrrolidine
- Summenformel
- C10H19NO3
- Molmasse
- 201.26
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
114214-69-6- PubChem CID
- 5237175
- DTXSID
DTXSID60412261- EC Number
- 805-026-3
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,8
- Polarare Oberfläche (TPSA)
- 49,8 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 14
- Formalladung
- 0
- Komplexität
- 210
Physikochemische Eigenschaften
- Siedepunkt
- 285 · 285-291℃
- Dichte
- 1.089 · 1.089
- Brechungsindex
- 1.468 to · 1.4680 to 1.4720
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- Aggregatzustand
- clear liquid
- pka
- 14.93 · 14.93±0.10(Predicted)
- Farbe
- Colorless to Light orange to Yellow
- InChI
- InChI=1S/C10H19NO3/c1-10(2,3)14-9(13)11-5-4-8(6-11)7-12/h8,12H,4-7H2,1-3H3
- InChIKey
- HKIGXXRMJFUUKV-UHFFFAOYSA-N
- SMILES
- N1(C(OC(C)(C)C)=O)CCC(CO)C1
- CAS Datenbank
- 114214 · 114214-69-6(CAS DataBase Reference)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.
Danger
H301 (25%): Toxic if swallowed [Danger Acute toxicity, oral];H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (25%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation];H400 (25%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard];H410 (25%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 1 of 4 reports by companies.;There are 3 notifications provided by 3 of 4 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Gefahrenhinweise
Sicherheitsdaten
- wgk
- 3
- ridadr
- 2811
- hs_code
- 2933998090
- risk_code
- 25-50
- hazard_code
- Xi,N,T
- safety_code
- 24/25-61-45
- hazard_class
- IRRITANT
- packing_group
- Ⅲ
- Speicherklasse
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- Acute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1
Chemie und Industrie
Anwendungen
Verwenden1-Boc-3-hydroxymethylpyrrolidine is an intermediate of SR 9009 (S684255). SR 9009 is a synthetic REV-ERB agonist that regulates circadian behavior and metabolism; has potential use in the treatment of sleep disorders and metabolic diseases.
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