tert-Butyl 3-(hydroxymethyl)piperidine-1-carboxylate

HCID 2763851

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Grundinformationen

CAS: 116574-71-1
Standard-SMILES: CC(C)(C)OC(=O)N1CCCC(CO)C1
InChIKey: OJCLHERKFHHUTB-UHFFFAOYSA-N
Summenformel: C11H21NO3
Durchschnittliche Molmasse: 215,29 g/mol
Monoisotopische Masse: 215,15214353

Namen und Bezeichner

Bevorzugter Name: tert-Butyl 3-(hydroxymethyl)piperidine-1-carboxylate
IUPAC: tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
Englischer Name: N-Boc-piperidine-3-methanol
Summenformel: C11H21NO3
Molmasse: 215.29

Namen und Synonyme

116574-71-1tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylateDTXSID60377169RefChem:383333DTXCID20328197N-Boc-piperidine-3-methanol1-boc-3-piperidinemethanol1-PIPERIDINECARBOXYLIC ACID, 3-(HYDROXYMETHYL)-, 1,1-DIMETHYLETHYL ESTERMFCD030947333-Hydroxymethyl-1-N-Boc-piperidinetert-butyl 3-(hydroxymethyl)tetrahydro-1(2h)-pyridinecarboxylate1-boc-3-(hydroxymethyl)piperidine

Weitere Namen anzeigen

CAS:116574-71-1N-BOC-(3S)-PIP(3-CH2OH)N-Boc-3-piperidinecarbinolN-Boc-piperidine-5-MethanolN-Boc-piperidine-6-MethanolN-Boc-piperidine-7-Methanol

n-boc-3-piperidinemethanol3-Hydroxymethyl-piperidine-1-carboxylic acid tert-butyl esterF3310-0178AKOS016050448PB17303SY006182TERT-BUTYL 3-(HYDROXYMETHYL)-1-PIPERIDINECARBOXYLATEn-t-butoxycarbonyl-3-hydroxymethyl-piperidine

Datenbank-Bezeichner

CAS: 116574-71-1
PubChem CID: 2763851
DTXSID: DTXSID60377169
EC Number: 688-969-1

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,2
Polarare Oberfläche (TPSA): 49,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 15
Formalladung: 0
Komplexität: 222

Physikochemische Eigenschaften

Schmelzpunkt: 77 · 77-81 °C
Siedepunkt: 308 · 308.0±15.0 °C(Predicted)
Dichte: 1.059 · 1.059±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Soluble in methanol and dimethylformamide(DMF).
Aggregatzustand: powder to crystal
pka: 14.93 · 14.93±0.10(Predicted)
Farbe: White to Almost white
InChI: InChI=1S/C11H21NO3/c1-11(2,3)15-10(14)12-6-4-5-9(7-12)8-13/h9,13H,4-8H2,1-3H3
InChIKey: OJCLHERKFHHUTB-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCCC(CO)C1
CAS Datenbank: 116574 · 116574-71-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.