4-Amino-1-Boc-piperidine

HCID 1268291CAS 87120-72-7

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Grundinformationen

Standard-SMILES: CC(C)(C)OC(=O)N1CCC(N)CC1
InChIKey: LZRDHSFPLUWYAX-UHFFFAOYSA-N
Summenformel: C10H20N2O2
Durchschnittliche Molmasse: 200,28 g/mol
Monoisotopische Masse: 200,15247788

Namen und Bezeichner

Bevorzugter Name: 4-Amino-1-Boc-piperidine
IUPAC: tert-butyl 4-aminopiperidine-1-carboxylate
Englischer Name: 4-Amino-1-Boc-piperidine
Summenformel: C10H20N2O2
Molmasse: 200.28

Namen und Synonyme

4-Amino-1-Boc-piperidineTert-butyl 4-aminopiperidine-1-carboxylateDTXSID40361501RefChem:517449DTXCID60312550617-965-4691-998-287120-72-71-boc-4-aminopiperidinen-boc-4-aminopiperidineMFCD01076201N-Boc-4-amino piperidine

Weitere Namen anzeigen

4-Amino-1-piperidinecarboxylic Acid tert-Butyl Ester1-N-BOC-4-AMINOPIPERIDINE1-BUTYLOXYCARBONYL-4-AMINO-PIPERIDINE4-Amino-piperidine-1-carboxylic acid t-butyl esterEOS-61525

tert-Butyl 4-amino-1-piperidinecarboxylate1-PIPERIDINECARBOXYLIC ACID, 4-AMINO-, 1,1-DIMETHYLETHYL ESTER4-amino-1-n-boc-piperidine4-Aminopiperidine-1-carboxylic acid tert-butyl ester4-amino-piperidine-1-carboxylic acid tert-butyl estertert-butyl 4-aminopiperidinecarboxylate4-Amino-1-tert-butoxycarbonylpiperidine4-Amino-1-tert-butoxycarbonyl-piperidine

Datenbank-Bezeichner

CAS: 87120-72-7
PubChem CID: 1268291
DTXSID: DTXSID40361501
ChEMBL: CHEMBL3904068
UNII: 482ND8S38P
EC Number: 617-965-4、691-998-2
Nikkaji: J887.265A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,7
Polarare Oberfläche (TPSA): 55,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 203

Physikochemische Eigenschaften

Schmelzpunkt: 50 °C · 50°C
Siedepunkt: 80 · 80/0.037mm
Dichte: 1.041 · 1.041±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 10.1 · 10.10±0.20(Predicted)
Aggregatzustand: Crystalline Powder, Crystals and/or Chunks
Farbe: White to pale yellow to beige
Wasserlöslichkeit: Insoluble in water.
InChI: InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-6-4-8(11)5-7-12/h8H,4-7,11H2,1-3H3
InChIKey: LZRDHSFPLUWYAX-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCC(N)CC1
CAS Datenbank: 87120 · 87120-72-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Danger

H302 (86%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

Gefahrenhinweise

Hazard Classes and Categories · 2 Einträge

Acute Tox. 4 (86%)

Acute Tox. 4 (100%)

Sicherheitsdaten

F: 10-34
wgk: 2
tsca: N
ridadr: 3259
hs_code: 29339900
risk_code: 22-37/38-41-36/37/38-20/21/22-20/21/2236/37/38
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-36/37/39-22-222636/37/39
hazard_class: 8
packing_group: Ⅲ
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4-Amino-1-Boc-piperidine is a chemical reagent used in the preparation of pharmaceutical compounds. Used in the synthesis of bromodomain inhibitors as well as HepG2 cell cycle inhibitors used in anti-tumor therapy. Also employed in a microwave-assisted solid-phase synthesis of N-substituted piperidines via direct annulation of primary amines with resin-bound dimesylates.