tert-Butyl 3-(hydroxymethyl)azetidine-1-carboxylate

HCID 10583745

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Grundinformationen

CAS: 142253-56-3
Standard-SMILES: CC(C)(C)OC(=O)N1CC(CO)C1
InChIKey: HXRDRJKAEYHOBB-UHFFFAOYSA-N
Summenformel: C9H17NO3
Durchschnittliche Molmasse: 187,24 g/mol
Monoisotopische Masse: 187,1208434

Namen und Bezeichner

Bevorzugter Name: tert-Butyl 3-(hydroxymethyl)azetidine-1-carboxylate
IUPAC: tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate
Englischer Name: 1-Boc-Azetidine-3-yl-methanol
Summenformel: C9H17NO3
Molmasse: 187.24

Namen und Synonyme

142253-56-3Tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylateDTXSID10442038RefChem:383331DTXCID80392859805-409-51-Boc-Azetidine-3-yl-methanol1-Boc-azetidine-3-ylmethanol1-BOC-AZETIDINE-3-YL METHANOL1-BOC-3-(HYDROXYMETHYL)AZETIDINEMFCD066561411-AZETIDINECARBOXYLIC ACID, 3-(HYDROXYMETHYL)-, 1,1-DIMETHYLETHYL ESTER

Weitere Namen anzeigen

EOS-61767Boc-Azetidin-3-ylMethanol1-Boc-3-(hydroxymethyl)az...1-Boc-3-azetidinemethanol,95%1-Boc-3-azetidineMethanol, 95%1-N-Boc-3-hydroxyMethyazetidine

1-(TERT-BUTOXYCARBONYL)-3-AZETIDINEMETHANOL1-BOC-3-AZETIDINEMETHANOL3-hydroxymethylazetidine-1-carboxylic acid tert-butyl esterSCHEMBL72498SCHEMBL447929F2158-15341-Boc-3-Hydroxymethyl-azetidine(1-boc-azetidin-3-yl)-methanol

Datenbank-Bezeichner

CAS: 142253-56-3
PubChem CID: 10583745
DTXSID: DTXSID10442038
EC Number: 805-409-5

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,5
Polarare Oberfläche (TPSA): 49,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 13
Formalladung: 0
Komplexität: 192

Physikochemische Eigenschaften

Schmelzpunkt: 55 °C · 55 °C
Siedepunkt: 268 · 268-273℃
Dichte: 1.115 · 1.115
Flammpunkt: 117 ° · 117°(243°F)
storage temp.: 2 · 2-8°C
Löslichkeit: Soluble in Dimethyl sulfoxide (DMSO).
pka: 14.82 · 14.82±0.10(Predicted)
Aggregatzustand: powder to lump
Farbe: White to Almost white
InChI: InChI=1S/C9H17NO3/c1-9(2,3)13-8(12)10-4-7(5-10)6-11/h7,11H,4-6H2,1-3H3
InChIKey: HXRDRJKAEYHOBB-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CC(CO)C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Sicherheitsdaten

tsca: No
hs_code: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 23-26-37-60
hazard_class: IRRITANT

Chemie und Industrie

Anwendungen

Beschreibung1-Boc-Azetidine-3-yl-methanol is a non-cleavable ADC linker used in the synthesis of antibody-drug conjugates (ADCs). This compound is also a alkyl chain-based PROTAC linker that can be used in the synthesis of PROTACs.

VerwendenIt is an intermediate in organic syntheses