CAS 79069-13-9 1,1-Dimethylethyl N-((1S)-2-hydroxy-1-methylethyl)carbamate (HCID 7023103)

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Grundinformationen

CAS: 79069-13-9
Standard-SMILES: C[C@@H](CO)NC(=O)OC(C)(C)C
InChIKey: PDAFIZPRSXHMCO-LURJTMIESA-N
Summenformel: C8H17NO3
Durchschnittliche Molmasse: 175,23 g/mol
Monoisotopische Masse: 175,1208434

Namen und Bezeichner

Bevorzugter Name: 1,1-Dimethylethyl N-((1S)-2-hydroxy-1-methylethyl)carbamate
IUPAC: tert-butyl N-[(2S)-1-hydroxypropan-2-yl]carbamate
Englischer Name: N-Boc-L-alaninol
Summenformel: C8H17NO3
Molmasse: 175.23

Namen und Synonyme

1,1-Dimethylethyl N-[(1S)-2-hydroxy-1-methylethyl]carbamate1,1-Dimethylethyl N-((1S)-2-hydroxy-1-methylethyl)carbamateRefChem:410177Boc-L-alaninol79069-13-9N-Boc-L-alaninolBoc-Alaninol(S)-2-(Boc-amino)-1-propanoltert-butyl N-[(2S)-1-hydroxypropan-2-yl]carbamate(S)-tert-Butyl (1-hydroxypropan-2-yl)carbamateMFCD00043121(S)-N-BOC-alaninol

Weitere Namen anzeigen

N-TERT-BUTOXYCARBONYL-L-ALANINOLBOC-L-ALA-OL(2-Hydroxy-1-methyl-ethyl)-carbamic acid tert-butyl esterArk047

N-(tert-Butoxycarbonyl)-L-alaninol(S)-2-(tert-Butoxycarbonylamino)-1-propanoltert-butyl N-[(1S)-2-hydroxy-1-methyl-ethyl]carbamatetert-Butyl [(2S)-1-hydroxypropan-2-yl]carbamate(S)-(-)-2-(tert-Butoxycarbonylamino)-1-propanoltert-butyl (S)-(1-hydroxypropan-2-yl)carbamateCarbamic acid, [(1S)-2-hydroxy-1-methylethyl]-, 1,1-dimethylethyl ester(S)-2-t-butoxycarbonylamino-1-propanol

Datenbank-Bezeichner

CAS: 79069-13-9

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,7
Polarare Oberfläche (TPSA): 58,6 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 4
Schwere Atome: 12
Formalladung: 0
Komplexität: 151

Physikochemische Eigenschaften

Schmelzpunkt: 59 · 59-62 °C(lit.)
Siedepunkt: 276.4 · 276.4±23.0 °C(Predicted)
Dichte: 1.025 · 1.025±0.06 g/cm3(Predicted)
Brechungsindex: -8.6 ° · -8.6 ° (C=1.2, MeOH)
storage temp.: 2 · Sealed in dry,2-8°C
Löslichkeit: almost transparency in Methanol
Aggregatzustand: Crystalline Powder or Lumps
pka: 12.11 · 12.11±0.46(Predicted)
Farbe: White
BRN: 3648840 · 3648840
InChI: InChI=1S/C8H17NO3/c1-6(5-10)9-7(11)12-8(2,3)4/h6,10H,5H2,1-4H3,(H,9,11)/t6-/m0/s1
InChIKey: PDAFIZPRSXHMCO-LURJTMIESA-N
SMILES: C(OC(C)(C)C)(=O)N[C@@H](C)CO
CAS Datenbank: 79069 · 79069-13-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 60% (3 of 5) of all reports.

Warning

H315 (40%): 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.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 05-12-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/21689

Hazard Classes and CategoriesSkin Irrit. 2 (40%)

Sicherheitsdaten

F: 9-21
wgk: 3
hs_code: 29051990
safety_code: 22-24/25
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenBoc-L-alanine (N-Boc-L-alaninol) is a versatile amino acid derivative widely utilized in peptide synthesis and pharmaceutical research. This compound features a tert-butoxycarbonyl (Boc) protecting group, which enhances its stability and reactivity, making it an essential building block for the synthesis of various peptides and proteins. Its unique structure allows for selective deprotection under mild conditions, facilitating the production of complex molecules in a controlled manner.