N-Boc-4-cyanopiperidine-4-carboxylic acid

HCID 57750275CAS 495415-34-4

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Grundinformationen

Standard-SMILES: CC(C)(C)OC(=O)N1CCC(C#N)(C(=O)O)CC1
InChIKey: URBDNSCLBSLLFQ-UHFFFAOYSA-N
Summenformel: C12H18N2O4
Durchschnittliche Molmasse: 254,28 g/mol
Monoisotopische Masse: 254,12665706

Namen und Bezeichner

Bevorzugter Name: N-Boc-4-cyanopiperidine-4-carboxylic acid
IUPAC: 4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
Englischer Name: N-Boc-4-cyanopiperidine-4-carboxylic acid/1-(tert-butoxycarbonyl)-4-cyanopiperidine-4-carboxylic acid
Summenformel: C12H18N2O4
Molmasse: 254.28

Namen und Synonyme

N-BOC-4-CYANOPIPERIDINE-4-CARBOXYLIC ACIDRefChem:829321960-997-1495415-34-41-(tert-Butoxycarbonyl)-4-cyanopiperidine-4-carboxylic acidMFCD12406601N-Boc-4-cyanopiperidine-4-carboxylic acid/1-(tert-butoxycarbonyl)-4-cyanopiperidine-4-carboxylic acid4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid1-tert-butoxycarbonyl-4-cyano-piperidine-4-carboxylic acid1-Boc-4-cyanopiperidine-4-carboxylic Acid1-tert-butoxycarbonyl-4-cyano-4-piperidinecarboxylic acidSCHEMBL388054

Weitere Namen anzeigen

4-Cyano-piperidine-1,4-dicarboxylic acid mono-tert-butyl ester1,4-Piperidinedicarboxylic acid, 4-cyano-, 1-(1,1-dimethylet...1,4-Piperidinedicarboxylic acid, 4-cyano-, 1-(1,1-dimethylethyl) esterN-Boc-4-cyanopiperidine-4-carboxylic acid/1-(tert-butoxycarbonyl)-4-cyanopiperidine-4-carboxylic acid 1-(tert-Butoxycarbonyl)-4-cyanopiperidine-4-carboxylic acid

DTXSID00727826URBDNSCLBSLLFQ-UHFFFAOYSA-NVUA41534XH1181AKOS022172955SB43643AS-36686SY058143

Datenbank-Bezeichner

CAS: 495415-34-4
PubChem CID: 57750275
DTXSID: DTXSID00727826
EC Number: 960-997-1

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 90,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 3
Schwere Atome: 18
Formalladung: 0
Komplexität: 394

Physikochemische Eigenschaften

Siedepunkt: 429.5 · 429.5±45.0 °C(Predicted)
Dichte: 1.22 · 1.22±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 2.14 · 2.14±0.20(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.