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

HCID 23153172

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Grundinformationen

CAS: 454703-20-9
Standard-SMILES: CNC1CN(C(=O)OC(C)(C)C)C1
InChIKey: CHRBSEYIEDTNSC-UHFFFAOYSA-N
Summenformel: C9H18N2O2
Durchschnittliche Molmasse: 186,25 g/mol
Monoisotopische Masse: 186,13682782

Namen und Bezeichner

Bevorzugter Name: tert-Butyl 3-(methylamino)azetidine-1-carboxylate
IUPAC: tert-butyl 3-(methylamino)azetidine-1-carboxylate
Englischer Name: 1-BOC-3-METHYLAMINOAZETIDINE
Summenformel: C9H18N2O2
Molmasse: 186.25

Namen und Synonyme

454703-20-9TERT-BUTYL 3-(METHYLAMINO)AZETIDINE-1-CARBOXYLATEDTXSID10963394RefChem:893132DTXCID201391145823-039-21-boc-3-(methylamino)azetidine1-Boc-3-methylaminoazetidineMFCD080619621-Azetidinecarboxylic acid, 3-(methylamino)-, 1,1-dimethylethyl ester3-Methylamino-azetidine-1-carboxylic acid tert-butyl ester1-Azetidinecarboxylicacid, 3-(methylamino)-, 1,1-dimethylethyl ester

Weitere Namen anzeigen

1-Boc-3-methylaminoazetine1-Boc-3-(MethylaMino)azet...1-Boc-3-methylaminoazatidine, HCl1-Boc-3-(methylamino)azetidine,95%tert-butyl3-(methylamino)azetidine

1-Boc-3-(methylamino)azetidine HCl1-Boc-3-methylaminoazatidine hydrochloride3-(methylamino)-1-azetidinecarboxylic acid tert-butyl esterSCHEMBL2279078CHEMBL4526096CHRBSEYIEDTNSC-UHFFFAOYSA-NBOC-3-methylaMINOAZETIDINE HClAKOS005258630

Datenbank-Bezeichner

CAS: 454703-20-9
PubChem CID: 23153172
DTXSID: DTXSID10963394
ChEMBL: CHEMBL4526096
EC Number: 823-039-2

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,5
Polarare Oberfläche (TPSA): 41,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 13
Formalladung: 0
Komplexität: 192

Physikochemische Eigenschaften

Siedepunkt: 249 ℃ · 249℃
Dichte: 1.04 · 1.04
Flammpunkt: 105 ℃ · 105℃
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
pka: 9.23 · 9.23±0.20(Predicted)
Aggregatzustand: liquid
Farbe: Colourless
Wasserlöslichkeit: Slightly soluble in water.
InChI: InChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-5-7(6-11)10-4/h7,10H,5-6H2,1-4H3
InChIKey: CHRBSEYIEDTNSC-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CC(NC)C1
CAS Datenbank: 454703 · 454703-20-9

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]；H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 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 CategoriesAcute Tox. 3 (33.3%)；Skin Irrit. 2 (66.7%)；Eye Irrit. 2 (66.7%)；STOT SE 3 (66.7%)

Sicherheitsdaten

ridadr: 2810
hs_code: 2933998090
risk_code: 25-50
hazard_code: T,N
safety_code: 45-61
hazard_class: IRRITANT
packing_group: Ⅲ
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 Oral