1-Boc-Azetidine-3-carboxylic acid

HCID 2755981CAS 142253-55-2

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Grundinformationen

Standard-SMILES: CC(C)(C)OC(=O)N1CC(C(=O)O)C1
InChIKey: NCADHSLPNSTDMJ-UHFFFAOYSA-N
Summenformel: C9H15NO4
Durchschnittliche Molmasse: 201,22 g/mol
Monoisotopische Masse: 201,10010796

Namen und Bezeichner

Bevorzugter Name: 1-Boc-Azetidine-3-carboxylic acid
IUPAC: 1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
Englischer Name: 1-N-Boc-3-Azetidinecarboxylic acid
Summenformel: C9H15NO4
Molmasse: 201.22

Namen und Synonyme

142253-55-21-Boc-azetidine-3-carboxylic acid1-[(Tert-Butoxy)Carbonyl]Azetidine-3-Carboxylic AcidDTXSID503731751-((tert-butoxy)carbonyl)azetidine-3-carboxylic acidRefChem:430111DTXCID90324207675-992-71-N-Boc-3-Azetidinecarboxylic acidBoc-azetidine-3-carboxylic acid1-(tert-Butoxycarbonyl)azetidine-3-carboxylic Acidn-boc-azetidine-3-carboxylic acid

Weitere Namen anzeigen

AZETIDINE-1,3-DICARBOXYLIC ACID MONO-TERT-BUTYL ESTERBOC-AZE(3)-OHCAS:142253-55-2RARECHEM BK PT 0278Boc-3-Azetidinecarboxylic acid1-Boc-Azetidine3-CarboxylicacideBoc-N-Azetidine-3-carboxylic acid

MFCD018608971-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic Acid1-tert-butoxycarbonylazetidine-3-carboxylic acid1-Boc-Azetidine-3-carboxilic acidCS-D0672PB17245SY0142321-(t-butyloxycarbonyl)-azetidine-3-carboxylic acid

Datenbank-Bezeichner

CAS: 142253-55-2
PubChem CID: 2755981
DTXSID: DTXSID50373175
EC Number: 675-992-7
Nikkaji: J3.152.346J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,4
Polarare Oberfläche (TPSA): 66,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 14
Formalladung: 0
Komplexität: 250

Physikochemische Eigenschaften

Schmelzpunkt: 100.1 · 100.1-101.9°C
Siedepunkt: 321 · 321.0±35.0 °C(Predicted)
Dichte: 1.246 · 1.246±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 4.21 · 4.21±0.20(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: White
BRN: 8832105 · 8832105
Major Application: peptide synthesis
InChI: InChI=1S/C9H15NO4/c1-9(2,3)14-8(13)10-4-6(5-10)7(11)12/h6H,4-5H2,1-3H3,(H,11,12)
InChIKey: NCADHSLPNSTDMJ-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CC(C(O)=O)C1
CAS Datenbank: 142253 · 142253-55-2(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 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.