N-[(1,1-Dimethylethoxy)carbonyl]-β-alanin

N-((1,1-dimethylethoxy)carbonyl)-beta-alanine

HCID 76809CAS 3303-84-2

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Grundinformationen

Standard-SMILES: CC(C)(C)OC(=O)NCCC(=O)O
InChIKey: WCFJUSRQHZPVKY-UHFFFAOYSA-N
Summenformel: C8H15NO4
Durchschnittliche Molmasse: 189,21 g/mol
Monoisotopische Masse: 189,10010796

Namen und Bezeichner

Bevorzugter Name: N-((1,1-dimethylethoxy)carbonyl)-beta-alanine
IUPAC: 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Lokaler Name: N-[(1,1-Dimethylethoxy)carbonyl]-β-alanin
Englischer Name: Boc-beta-alanine
Summenformel: C8H15NO4
Molmasse: 189.21

Namen und Synonyme

3303-84-2Boc-beta-alanineN-((1,1-Dimethylethoxy)carbonyl)-beta-alanineEINECS 221-979-2N-[(1,1-DIMETHYLETHOXY)CARBONYL]-BETA-ALANINEDTXSID60186697RefChem:822726DTXCID00109188221-979-2Boc-beta-Ala-OHBoc-|A-Ala-OHN-Boc-beta-alanine

Weitere Namen anzeigen

Boc-β-Ala-OHBOC-β-AlanineBoc-β-AlaBOC-BETA-ALABOC-B-ALANINEN-Boc-β-alanine

3-((TERT-BUTOXYCARBONYL)AMINO)PROPANOIC ACIDN-(tert-butoxycarbonyl)-beta-alanineBoc-b-Ala-OH3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acidMFCD000372913-tert-Butoxycarbonylaminopropionic acid3-(tert-butoxycarbonylamino)propanoic acidBoc-beta -Ala-OH

Datenbank-Bezeichner

CAS: 3303-84-2
PubChem CID: 76809
DTXSID: DTXSID60186697
UNII: VG66T9P4K2
EC Number: 221-979-2
Nikkaji: J262.403F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,4
Polarare Oberfläche (TPSA): 75,6 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 5
Schwere Atome: 13
Formalladung: 0
Komplexität: 195

Physikochemische Eigenschaften

Schmelzpunkt: 76 · 76-78 °C
Siedepunkt: 333.9 · 333.9±25.0 °C(Predicted)
Dichte: 1.129 · 1.129±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Crystalline Powder
pka: 4.46 · 4.46±0.10(Predicted)
Farbe: White to off-white
BRN: 1909986 · 1909986
Major Application: peptide synthesis
InChI: InChI=1S/C8H15NO4/c1-8(2,3)13-7(12)9-5-4-6(10)11/h4-5H2,1-3H3,(H,9,12)(H,10,11)
InChIKey: WCFJUSRQHZPVKY-UHFFFAOYSA-N
SMILES: C(=O)(NCCC(=O)O)OC(C)(C)C
CAS Datenbank: 3303 · 3303-84-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 58.3% (7 of 12) of all reports.

Danger

H314 (16.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 12 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.