Tert-butyl 4-(4-formylphenyl)piperazine-1-carboxylate

HCID 2795509

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Grundinformationen

CAS: 197638-83-8
Standard-SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(C=O)cc2)CC1
InChIKey: KHORERZDMJTBMR-UHFFFAOYSA-N
Summenformel: C16H22N2O3
Durchschnittliche Molmasse: 290,36 g/mol
Monoisotopische Masse: 290,16304256

Namen und Bezeichner

Bevorzugter Name: Tert-butyl 4-(4-formylphenyl)piperazine-1-carboxylate
IUPAC: tert-butyl 4-(4-formylphenyl)piperazine-1-carboxylate
Englischer Name: 1-Boc-4-(4-formylphenyl)piperazine
Summenformel: C16H22N2O3
Molmasse: 290.36

Namen und Synonyme

tert-butyl 4-(4-formylphenyl)piperazine-1-carboxylateRefChem:893739628-009-01-Boc-4-(4-formylphenyl)piperazine197638-83-8MFCD058646631-Piperazinecarboxylic acid, 4-(4-formylphenyl)-, 1,1-dimethylethyl ester4-(4-formylphenyl)piperazine-1-carboxylic acid tert-butyl esterCS-W008993EN300-66956tert-butyl 4-(4-formylphenyl)piperazinecarboxylateF1905-7230

Weitere Namen anzeigen

BUTTPARK 98\06-981-boc-4-(4-formylphenyl)piperazine,97%4-Piperazin-1-ylbenzaldehyde, N4-BOC protected4-(4-TERT-BUTOXYCARBONYL)PIPERAZINEBENZALDEHYDETERT-BUTYL 4-(4'-FORMYLPHENYL)PIPERAZINE-1-CARBOXYLATE1-BOC-4-(4-FORMYLPHENYL)PIPERAZINE ISO 9001：2015 REACH1,1-Dimethylethyl 4-(4-formylphenyl)-1-piperazinecarboxylate

FT-0643842TERT-BUTYL 4-(4-FORMYLPHENYL)TETRAHYDRO-1(2H)-PYRAZINECARBOXYLATESCHEMBL209802DTXSID003837294-(4-(1,1-DimethylethoxycarbonySBB066887AKOS0052139354-(N-Boc-piperazin-1-yl)benzaldehyde

Datenbank-Bezeichner

CAS: 197638-83-8
PubChem CID: 2795509
DTXSID: DTXSID00383729
EC Number: 628-009-0

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 49,9 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 4
Schwere Atome: 21
Formalladung: 0
Komplexität: 362

Physikochemische Eigenschaften

Schmelzpunkt: 118 · 118-121 °C (lit.)
Siedepunkt: 441.4 · 441.4±40.0 °C(Predicted)
Dichte: 1.154 · 1.154±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: solid
pka: 2.45 · 2.45±0.10(Predicted)
InChI: InChI=1S/C16H22N2O3/c1-16(2,3)21-15(20)18-10-8-17(9-11-18)14-6-4-13(12-19)5-7-14/h4-7,12H,8-11H2,1-3H3
InChIKey: KHORERZDMJTBMR-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCN(C2=CC=C(C=O)C=C2)CC1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

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

P261, P264, P270, P272, P280, P301+P316, P302+P352, P321, P330, P333+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 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. 3 (100%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 2933599590
risk_code: 25-43
hazard_code: T
hazard_note: Irritant
safety_code: 36/37-45
hazard_class: 6.1
Speicherklasse: 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects
Hazard Classifications: Acute Tox. 3 OralSkin Sens. 1