tert-Butyl 2-(aminomethyl)piperidine-1-carboxylate

HCID 2756482

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Grundinformationen

CAS: 370069-31-1
Standard-SMILES: CC(C)(C)OC(=O)N1CCCCC1CN
InChIKey: PTVRCUVHYMGECC-UHFFFAOYSA-N
Summenformel: C11H22N2O2
Durchschnittliche Molmasse: 214,3 g/mol
Monoisotopische Masse: 214,16812794

Namen und Bezeichner

Bevorzugter Name: tert-Butyl 2-(aminomethyl)piperidine-1-carboxylate
IUPAC: tert-butyl 2-(aminomethyl)piperidine-1-carboxylate
Englischer Name: 2-(Aminomethyl)-1-Boc-piperidine
Summenformel: C11H22N2O2
Molmasse: 214.3

Namen und Synonyme

370069-31-1tert-butyl 2-(aminomethyl)piperidine-1-carboxylateDTXSID40373386RefChem:383168DTXCID80324418625-022-31-boc-2-(aminomethyl)piperidine1-Boc-2-aminomethyl-piperidine1-boc-2-aminomethylpiperidine2-(Aminomethyl)-1-N-Boc-piperidine2-(Aminomethyl)-1-Boc-piperidine2-Aminomethyl-piperidine-1-carboxylic acid tert-butyl ester

Weitere Namen anzeigen

TIMTEC-BB SBB0113031-Boc-2-aMinoMethylpiperdineN-BOC-2-AMINOMETHYLPIPERIDINE1-N-BOC-2-(AMINOMETHYL)PIPERIDINE1-Boc-2-aminomethylpiperidine 95%2-Aminomethyl-1-Boc-piperidine,95%

MFCD013177911-PIPERIDINECARBOXYLIC ACID, 2-(AMINOMETHYL)-, 1,1-DIMETHYLETHYL ESTER2-Aminomethyl-1-Boc-piperidine1-boc-2-(aminomethyl)-piperidinetert-butyl 2-(aminomethyl)piperidinecarboxylateHMS1704B131-Piperidinecarboxylicacid, 2-(aminomethyl)-, 1,1-dimethylethyl esterracemic 2-(aminomethyl)-1-N-boc-piperidine

Datenbank-Bezeichner

CAS: 370069-31-1
PubChem CID: 2756482
DTXSID: DTXSID40373386
EC Number: 625-022-3
Nikkaji: J2.094.350E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 55,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 15
Formalladung: 0
Komplexität: 223

Physikochemische Eigenschaften

Siedepunkt: 299.4 · 299.4±13.0 °C(Predicted)
Dichte: 1.0124 g/mL · 1.0124 g/mL at 25 °C
Brechungsindex: 20 · n20/D 1.4745
Flammpunkt: 110 °C · 110 °C
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
Löslichkeit: Soluble in DMSO.
Aggregatzustand: liquid
pka: 10.32 · 10.32±0.29(Predicted)
InChI: InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-7-5-4-6-9(13)8-12/h9H,4-8,12H2,1-3H3
InChIKey: PTVRCUVHYMGECC-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCCCC1CN
CAS Datenbank: 370069 · 370069-31-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (97.7%)

Sicherheitsdaten

wgk: 3
ridadr: UN 3082 9/PG 3
hs_code: 29242990
risk_code: 22-36/37/38-50
hazard_code: Xn,N
safety_code: 26-61
hazard_class: 9
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Acute Tox. 4 OralAquatic Acute 1Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

VerwendenReactant for synthesis of:TRPV1 antagonistsCHK1 inhibitorsp38a MAP kinase inhibitorsCarbamoylphosphonatesMacrolactams via carbonylation/intramolecular amidationIntramolecular transamidation