tert-Butyl (3S)-3-hydroxypyrrolidine-1-carboxylate

HCID 854055CAS 101469-92-5

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Grundinformationen

Standard-SMILES: CC(C)(C)OC(=O)N1CC[C@H](O)C1
InChIKey: APCBTRDHCDOPNY-ZETCQYMHSA-N
Summenformel: C9H17NO3
Durchschnittliche Molmasse: 187,24 g/mol
Monoisotopische Masse: 187,1208434

Namen und Bezeichner

Bevorzugter Name: tert-Butyl (3S)-3-hydroxypyrrolidine-1-carboxylate
IUPAC: tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate
Englischer Name: N-(tert-Butoxycarbonyl)-(S)-(+)-3-pyrrolidinol
Summenformel: C9H17NO3
Molmasse: 187.24

Namen und Synonyme

101469-92-5tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate1-PYRROLIDINECARBOXYLIC ACID, 3-HYDROXY-, 1,1-DIMETHYLETHYL ESTER, (3S)-DTXSID00357541RefChem:891864DTXCID00308598600-216-0(S)-1-N-Boc-3-hydroxypyrrolidine(S)-1-Boc-3-hydroxypyrrolidine(S)-tert-butyl 3-hydroxypyrrolidine-1-carboxylate(S)-1-(tert-Butoxycarbonyl)-3-hydroxypyrrolidine(S)-N-Boc-3-hydroxypyrrolidine

Weitere Namen anzeigen

(S)-1-N-Boc-3-pyrrolidinol(S)-1-Boc-3Evocalcet impurity 35(S)-1-BOC-3-PyrolidinolCilnidipine Impurity 62

(S)-1-Boc-3-pyrrolidinolMFCD01317839(S)-1-(tert-Butoxycarbonyl)-3-pyrrolidinol(S)-N-Boc-3-pyrrolidinol(S)-(+)-1-Boc-3-hydroxypyrrolidine(S)-(+)-N-Boc-3-pyrrolidinol(S)-1-N-Boc-3-hydroxy-pyrrolidinetert-butyl (S)-3-hydroxypyrrolidine-1-carboxylate

Datenbank-Bezeichner

CAS: 101469-92-5
PubChem CID: 854055
DTXSID: DTXSID00357541
EC Number: 600-216-0
Nikkaji: J1.006.140G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,6
Polarare Oberfläche (TPSA): 49,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 13
Formalladung: 0
Komplexität: 198

Physikochemische Eigenschaften

Schmelzpunkt: 60 · 60-64 °C (lit.)
Siedepunkt: 273.3 · 273.3±33.0 °C(Predicted)
Dichte: 1.142 · 1.142±0.06 g/cm3(Predicted)
Brechungsindex: 27 ° · 27 ° (C=1, MeOH)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
pka: 14.74 · 14.74±0.20(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: White to pale yellow
BRN: 6271108 · 6271108
InChI: InChI=1S/C9H17NO3/c1-9(2,3)13-8(12)10-5-4-7(11)6-10/h7,11H,4-6H2,1-3H3/t7-/m0/s1
InChIKey: APCBTRDHCDOPNY-ZETCQYMHSA-N
SMILES: N1(C(OC(C)(C)C)=O)CC[C@H](O)C1
CAS Datenbank: 101469 · 101469-92-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (83.7%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P305+P354+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 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (83.7%)

Sicherheitsdaten

F: 10
wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 29339900
risk_code: 25-37/38-41-R41-R37/38-R25
hazard_code: T,Xi
safety_code: 26-39-45-S45-S39-S26
hazard_class: 6.1
packing_group: Ⅲ
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 OralEye Dam. 1Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden(S)-(+)-N-Boc-3-pyrrolidinol can be used as a reactant to synthesize: tert-Butyl 3-(2-bromophenoxy)pyrrolidine-1-carboxylate, which is employed as a key intermediate in the preparation of IkB-kinase IKK2 inhibitor. Dimethoxy-pyrrolidylquinazoline , and peptidomimetic quinoline derivatives.