N-(tert-Butoxycarbonyl)-N-methyl-2-aminoethanol

HCID 545700CAS 57561-39-4

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Grundinformationen

Standard-SMILES: CN(CCO)C(=O)OC(C)(C)C
InChIKey: RFDSJHHLGFFVHD-UHFFFAOYSA-N
Summenformel: C8H17NO3
Durchschnittliche Molmasse: 175,23 g/mol
Monoisotopische Masse: 175,1208434

Namen und Bezeichner

Bevorzugter Name: N-(tert-Butoxycarbonyl)-N-methyl-2-aminoethanol
IUPAC: tert-butyl N-(2-hydroxyethyl)-N-methylcarbamate
Englischer Name: (2-Hydroxyethyl)methylcarbamic acid 1,1-dimethylethyl ester
Summenformel: C8H17NO3
Molmasse: 175.23

Namen und Synonyme

N-(tert-Butoxycarbonyl)-N-methyl-2-aminoethanolRefChem:828693805-204-057561-39-4tert-Butyl (2-hydroxyethyl)(methyl)carbamateN-Boc-N-methyl-aminoethanolN-Boc-N-methylethanolaminetert-butyl N-(2-hydroxyethyl)-N-methylcarbamatetert-Butyl 2-hydroxyethyl(methyl)carbamateMFCD03425857N-(TERT-BUTOXYCARBONYL)-N-METHYLETHANOLAMINE2-(N-BOC-N-METHYLAMINO)ETHANOL

Weitere Namen anzeigen

N-T-BUTYLOXYCARBONYL-N-METHYL-AMINOETHANOLAKOS 92083Boc-Sar-OLN-Boc-N-methBOC,ME-N-ET-OH

2-(N-Methyl-N-Boc-amino)ethanol(2-HYDROXY-ETHYL)-METHYL-CARBAMIC ACID TERT-BUTYL ESTERBoc,Me-Glycinol(2-HYDROXYETHYL)METHYLCARBAMIC ACID 1,1-DIMETHYLETHYL ESTERDTXSID00337964tert-butyl 2-hydroxyethylmethylcarbamatetert-butyl(2-hydroxyethyl)(methyl)carbamate(2-hydroxyethyl)-methyl-carbamic acid tert-butyl ester

Datenbank-Bezeichner

CAS: 57561-39-4
PubChem CID: 545700
DTXSID: DTXSID00337964
EC Number: 805-204-0
Nikkaji: J2.004.996K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,4
Polarare Oberfläche (TPSA): 49,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 4
Schwere Atome: 12
Formalladung: 0
Komplexität: 151

Physikochemische Eigenschaften

Siedepunkt: 120 · 120-126°C 4mm
Dichte: 1.037 · 1.037±0.06 g/cm3(Predicted)
Brechungsindex: 1.441 to · 1.4410 to 1.4460
storage temp.: -20 °C · Sealed in dry,Store in freezer, under -20°C
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
pka: 14.67 · 14.67±0.10(Predicted)
Aggregatzustand: Liquid
Farbe: Colorless to pale yellow
Wasserlöslichkeit: Soluble in diochloromethane. Slightly soluble in water.
InChI: InChI=1S/C8H17NO3/c1-8(2,3)12-7(11)9(4)5-6-10/h10H,5-6H2,1-4H3
InChIKey: RFDSJHHLGFFVHD-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)N(CCO)C

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 2.4% (1 of 41) of reports.

Danger

H301 (92.7%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (92.7%)

Sicherheitsdaten

hs_code: 2924297099
safety_code: 24/25

Chemie und Industrie

Anwendungen

VerwendenN-Boc-N-methylethanolamine is an substituent in the synthesis of anticancer agent, an orally bioavailable small molecule inhibitor of signal transducer and activator of transcription.