tert-butyl (3S)-3-aminopiperidine-1-carboxylate

HCID 1501975CAS 625471-18-3

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Grundinformationen

Standard-SMILES: CC(C)(C)OC(=O)N1CCC[C@H](N)C1
InChIKey: AKQXKEBCONUWCL-QMMMGPOBSA-N
Summenformel: C10H20N2O2
Durchschnittliche Molmasse: 200,28 g/mol
Monoisotopische Masse: 200,15247788

Namen und Bezeichner

Bevorzugter Name: tert-butyl (3S)-3-aminopiperidine-1-carboxylate
IUPAC: tert-butyl (3S)-3-aminopiperidine-1-carboxylate
Englischer Name: (S)-3-Amino-1-N-Boc-piperidine
Summenformel: C10H20N2O2
Molmasse: 200.28

Namen und Synonyme

tert-butyl (3S)-3-aminopiperidine-1-carboxylate(s)-tert-butyl 3-aminopiperidine-1-carboxylateRefChem:891861613-056-1(S)-1-Boc-3-aminopiperidine625471-18-3(S)-3-Amino-1-N-BOC-piperidine(S)-3-Amino-1-Boc-piperidineMFCD03094718(S)-(+)-3-Amino-1-Boc-piperidine(s)-1-n-boc-3-aminopiperidine(s)3-amino-1-boc-piperidine

Weitere Namen anzeigen

S-1-BOC-3-aminopiperdine(S)-1-BOC-3-PIPERIDINAMINE(S)-3-AMino-1-Boc-piperid...（S）-3-Amino-1-N-Boc-pieridine

(3s)-3-aminopiperidine, n1-boc protected1-piperidinecarboxylic acid, 3-amino-, 1,1-dimethylethyl ester, (3s)-(s)-n-boc-3-aminopiperidine(s)-1-boc-3-amniopiperidine(s)-3-amino-piperidine-1-carboxylic acid tert-butyl ester(s)-1-boc-3-amino-piperidine(s)-3-amino-n-tboc-piperidineAKOS005259883

Datenbank-Bezeichner

CAS: 625471-18-3
PubChem CID: 1501975
DTXSID: DTXSID50363571
EC Number: 613-056-1
Nikkaji: J807.896C

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: 211

Physikochemische Eigenschaften

Siedepunkt: 277.3 · 277.3±33.0 °C(Predicted)
Dichte: 1.02 · 1.02
Brechungsindex: 1.469 · 1.4690-1.4730
Flammpunkt: 122 ℃ · 122℃
storage temp.: 2 · Keep in dark place,Inert atmosphere,2-8°C
Löslichkeit: Soluble in dimethylsulfoxide.
pka: 10.35 · 10.35±0.20(Predicted)
Aggregatzustand: Gum or Semi-Solid
Farbe: Colorless to yellow
InChI: InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-6-4-5-8(11)7-12/h8H,4-7,11H2,1-3H3/t8-/m0/s1
InChIKey: AKQXKEBCONUWCL-QMMMGPOBSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCC[C@H](N)C1
CAS Datenbank: 625471 · 625471-18-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (85.4%): 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+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (85.4%)

Sicherheitsdaten

F: 10-34
wgk: 3
ridadr: 2735
hs_code: 29333990
risk_code: 22-36/37/38
hazard_code: Xn
safety_code: 26
hazard_class: 8
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden(S)-(+)-3-Amino-1-Boc-piperidine is used to prepare selective noncovalent inhibitors of the bacterial cysteine protease IdeS. The product obtained by the reductive elimination reaction with ethylglyoxalte is used as a reference compound, which is used to determine the absolute configuration of the two enantiomers.