1-[(Tert-butoxy)carbonyl]-4-methylpiperidine-4-carboxylic acid

HCID 23282848

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Grundinformationen

CAS: 189321-63-9
Standard-SMILES: CC(C)(C)OC(=O)N1CCC(C)(C(=O)O)CC1
InChIKey: OKBNEDPOUYRYNP-UHFFFAOYSA-N
Summenformel: C12H21NO4
Durchschnittliche Molmasse: 243,3 g/mol
Monoisotopische Masse: 243,14705815

Namen und Bezeichner

Bevorzugter Name: 1-[(Tert-butoxy)carbonyl]-4-methylpiperidine-4-carboxylic acid
IUPAC: 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
Englischer Name: 1-Boc-4-methylpiperidine-4-carboxylic acid
Summenformel: C12H21NO4
Molmasse: 243.3

Namen und Synonyme

1-[(tert-butoxy)carbonyl]-4-methylpiperidine-4-carboxylic acid1-((tert-butoxy)carbonyl)-4-methylpiperidine-4-carboxylic acidRefChem:419087675-962-3189321-63-91-Boc-4-methylpiperidine-4-carboxylic acid1-(Tert-Butoxycarbonyl)-4-Methylpiperidine-4-Carboxylic Acid1-Boc-4-methyl-4-piperidinecarboxylic Acid1-boc-4-methyl-isonipecotic acid1-Boc-4-Methyl-Piperidine-4-Carboxylic Acid1-Tert-butoxycarbonyl-4-methyl-piperidine-4-carboxylic acidMFCD02179132

Weitere Namen anzeigen

1-Boc-4-MethyLCHEMBRDG-BB 4002933-4-piperidinecarboxyLN-BOC-4-METHYL ISONIPECOTIC ACID4-METHYL-4-CARBOXY-1-N-BOC-PIPERIDINE1-BOC-4-Methyl-piperidin-4-carboxylic acid

4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid1,4-PIPERIDINEDICARBOXYLIC ACID, 4-METHYL-, 1-(1,1-DIMETHYLETHYL) ESTER4-methyl-piperidine-1,4-dicarboxylic acid mono-tert-butyl ester1-(tert-Butoxycarbony1-Boc-4-methylpiperidine-4-carboxylicacidn-boc-4-methyl-4-piperidinecarboxylic acidSCHEMBL225098DTXSID70632519

Datenbank-Bezeichner

CAS: 189321-63-9
PubChem CID: 23282848
DTXSID: DTXSID70632519
EC Number: 675-962-3

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 66,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 17
Formalladung: 0
Komplexität: 311

Physikochemische Eigenschaften

Siedepunkt: 354.3 · 354.3±35.0 °C(Predicted)
Dichte: 1.129 · 1.129±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 4.69 · 4.69±0.20(Predicted)
InChI: InChI=1S/C12H21NO4/c1-11(2,3)17-10(16)13-7-5-12(4,6-8-13)9(14)15/h5-8H2,1-4H3,(H,14,15)
InChIKey: OKBNEDPOUYRYNP-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCC(C)(C(O)=O)CC1
CAS Datenbank: 189321 · 189321-63-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.