1-Boc-4-(3-hydroxypropyl)piperazine

HCID 16217800

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Grundinformationen

CAS: 132710-90-8
Standard-SMILES: CC(C)(C)OC(=O)N1CCN(CCCO)CC1
InChIKey: LRYRQGKGCIUVON-UHFFFAOYSA-N
Summenformel: C12H24N2O3
Durchschnittliche Molmasse: 244,33 g/mol
Monoisotopische Masse: 244,17869263

Namen und Bezeichner

Bevorzugter Name: 1-Boc-4-(3-hydroxypropyl)piperazine
IUPAC: tert-butyl 4-(3-hydroxypropyl)piperazine-1-carboxylate
Englischer Name: 4-(2-HYDROXY-PROPYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
Summenformel: C12H24N2O3
Molmasse: 244.33

Namen und Synonyme

1-Boc-4-(3-hydroxypropyl)piperazineRefChem:430091636-723-9132710-90-8TERT-BUTYL 4-(3-HYDROXYPROPYL)PIPERAZINE-1-CARBOXYLATEMFCD067980901-Piperazinecarboxylic acid, 4-(3-hydroxypropyl)-, 1,1-dimethylethyl ester4-(2-HYDROXY-PROPYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTERSCHEMBL214593orb3175757SCHEMBL5216019DTXSID30584565

Weitere Namen anzeigen

1-Boc-4-(3-hydroxypropyl)piperazine,97%tert-Butyl 4-(2-hydroxypropyl)piperazine-1-carboxylatetert-Butyl 4-(3-hydroxy-propyl)-1-piperazinecarboxylate1,1-Dimethylethyl 4-(3-hydroxypropyl)-1-piperazinecarboxylate4-(2-HYDROXYPROPYL)-1-PIPERAZINECARBOXYLIC ACID, 1,1-DIMETHYLETHYL ESTER

LRYRQGKGCIUVON-UHFFFAOYSA-NHFA71090AKOS008857305CS-W012736GS-5891SB40810AC-14216SY099191

Datenbank-Bezeichner

CAS: 132710-90-8
PubChem CID: 16217800
DTXSID: DTXSID30584565
EC Number: 636-723-9

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,6
Polarare Oberfläche (TPSA): 53 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 5
Schwere Atome: 17
Formalladung: 0
Komplexität: 243

Physikochemische Eigenschaften

Schmelzpunkt: 73 · 73-77 °C (lit.)
Siedepunkt: 355.8 · 355.8±37.0 °C(Predicted)
Dichte: 1.074 · 1.074±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 15.1 · 15.10±0.10(Predicted)
Aggregatzustand: Solid
InChI: 1S/C12H24N2O3/c1-12(2,3)17-11(16)14-8-6-13(7-9-14)5-4-10-15/h15H,4-10H2,1-3H3
InChIKey: LRYRQGKGCIUVON-UHFFFAOYSA-N
SMILES: CC(C)(C)OC(=O)N1CCN(CCCO)CC1
CAS Datenbank: 132710 · 132710-90-8

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (100%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 2924297099
risk_code: 25-36/37/38
hazard_code: T
safety_code: 26-36/37/39-45
hazard_class: 6.1
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3