4-(((Tert-butoxy)carbonyl)amino)butanoic acid

HCID 294894CAS 57294-38-9

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Grundinformationen

Standard-SMILES: CC(C)(C)OC(=O)NCCCC(=O)O
InChIKey: HIDJWBGOQFTDLU-UHFFFAOYSA-N
Summenformel: C9H17NO4
Durchschnittliche Molmasse: 203,24 g/mol
Monoisotopische Masse: 203,11575802

Namen und Bezeichner

Bevorzugter Name: 4-(((Tert-butoxy)carbonyl)amino)butanoic acid
IUPAC: 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
Englischer Name: Boc-gamma-Abu-OH
Summenformel: C9H17NO4
Molmasse: 203.24

Namen und Synonyme

4-{[(tert-butoxy)carbonyl]amino}butanoic acid4-(((Tert-butoxy)carbonyl)amino)butanoic acid4-[[(tert-butoxy)carbonyl]amino]butanoic acidRefChem:508731628-652-757294-38-9Boc-GABA-OHboc-gamma-abu-ohn-boc-gamma-aminobutyric acid4-[(tert-Butoxycarbonyl)amino]butanoic acid4-(Boc-amino)butyric acid4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

Weitere Namen anzeigen

BOC-GABAFMoc-Arg(No2)BOC-4-ABU-OHN-Boc-γ-aMinobutyric acid4-(Boc-amino)butyric acid, Boc-GABAN-Boc-gBoc-γ-OHBoc-4-Abu

4-((tert-butoxycarbonyl)amino)butanoic acid4-(tert-butoxycarbonylamino)butanoic acidMFCD000373134-(tert-Butyloxycarbonylamino)butanoic acid4-tert-Butoxycarbonylaminobutyric acidN-Boc-4-aminobutyric acid4-(tert-Butoxycarbonylamino)butyric acidbutanoic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-

Datenbank-Bezeichner

CAS: 57294-38-9
PubChem CID: 294894
DTXSID: DTXSID50304045
EC Number: 628-652-7
Nikkaji: J277.247G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,8
Polarare Oberfläche (TPSA): 75,6 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 6
Schwere Atome: 14
Formalladung: 0
Komplexität: 207

Physikochemische Eigenschaften

Schmelzpunkt: 55 · 55-59 °C
Siedepunkt: 78 · 78-82 °C0.2 mm Hg(lit.)
Dichte: 1.1886 · 1.1886 (rough estimate)
Brechungsindex: 1.4315 · 1.4315 (estimate)
Flammpunkt: 230 °F · >230 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: Powder
pka: 4.7 · 4.70±0.10(Predicted)
Farbe: White to off-white
BRN: 1869578 · 1869578
Major Application: peptide synthesis
InChI: InChI=1S/C9H17NO4/c1-9(2,3)14-8(13)10-6-4-5-7(11)12/h4-6H2,1-3H3,(H,10,13)(H,11,12)
InChIKey: HIDJWBGOQFTDLU-UHFFFAOYSA-N
SMILES: C(O)(=O)CCCNC(OC(C)(C)C)=O
CAS Datenbank: 57294 · 57294-38-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 86.4% (38 of 44) of all reports.

Warning

H315 (13.6%): 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 44 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.