1-[(Tert-butoxy)carbonyl]azetidine-2-carboxylic acid

HCID 3623886

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Grundinformationen

CAS: 159749-28-7
Standard-SMILES: CC(C)(C)OC(=O)N1CCC1C(=O)O
InChIKey: JWJVSDZKYYXDDN-UHFFFAOYSA-N
Summenformel: C9H15NO4
Durchschnittliche Molmasse: 201,22 g/mol
Monoisotopische Masse: 201,10010796

Namen und Bezeichner

Bevorzugter Name: 1-[(Tert-butoxy)carbonyl]azetidine-2-carboxylic acid
IUPAC: 1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carboxylic acid
Englischer Name: Azetidine-1,2-dicarboxylic acid 1-tert-butyl ester
Summenformel: C9H15NO4
Molmasse: 201.22

Namen und Synonyme

1-[(tert-butoxy)carbonyl]azetidine-2-carboxylic acid1-((tert-butoxy)carbonyl)azetidine-2-carboxylic acidRefChem:419114816-638-5159749-28-71-(tert-Butoxycarbonyl)azetidine-2-carboxylic acidAzetidine-1,2-dicarboxylic acid 1-tert-butyl esterN-Boc-Azetidine-2-carboxylic acid1-BOC-AZETIDINE-2-CARBOXYLIC ACIDMFCD018617561-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carboxylic Acid1-N-BOC-AZETIDINE-2-CARBOXYLIC ACID

Weitere Namen anzeigen

Boc-DL-Aze-OH1-Boc-L-azetidine-2-carboxylic acidN-Boc-RS-2-Azetidinecarboxylic acid1-Boc-Azetidine-2-carboxylic acid - [A8173]Azetidine-1,2-Carboxylic acid 1-tert-butyl ester

1-tert-butoxycarbonylazetidine-2-carboxylic acidPB142421-(tert-Butoxycarbonyl)azetidine-2-carboxylicacidBOC-AZETIDINE-2-CARBOXYLIC ACIDboc-l-azetidine-2-carboxylic acid(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carboxylic acidAzetidine-1,21,2-AZETIDINEDICARBOXYLIC ACID, 1-(1,1-DIMETHYLETHYL) ESTER

Datenbank-Bezeichner

CAS: 159749-28-7
PubChem CID: 3623886
DTXSID: DTXSID50394401
EC Number: 816-638-5

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 66,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 14
Formalladung: 0
Komplexität: 256

Physikochemische Eigenschaften

Siedepunkt: 321 · 321.0±35.0 °C(Predicted)
Dichte: 1.246 · 1.246±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 4.01 · 4.01±0.20(Predicted)
Aggregatzustand: solid
Farbe: Pale yellow
InChI: InChI=1S/C9H15NO4/c1-9(2,3)14-8(13)10-5-4-6(10)7(11)12/h6H,4-5H2,1-3H3,(H,11,12)
InChIKey: JWJVSDZKYYXDDN-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCC1C(O)=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)

Sicherheitsdaten

wgk: 3
ridadr: UN3077
hs_code: 29339900
risk_code: 36/37/38-50
hazard_code: Xi,N
safety_code: 26-36-61-24/25

Chemie und Industrie

Anwendungen · 1 Eintrag

BeschreibungAzetidine-1,2-dicarboxylic acid 1-tert-butyl ester (ADCBT) is a pyrrolidinyl nicotinic acetylcholine receptor agonist. ADCBT has been shown to have affinity values for neuronal nicotinic acetylcholine receptors that are significantly higher than those of nicotine. It has been shown to be regioselective in the sense that it binds preferentially to the alpha4beta2 subtype of the nicotinic acetylcholine receptor, which is present in both peripheral and central neurons. It also has a high affinity for the acetylcholine binding site at the neuromuscular junction. ADCBT has been shown to have analgesic effects in animal studies.