1-Carbobenzoxy-4-piperidinecarboxylic Acid
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Grundinformationen
- CAS
10314-98-4- Standard-SMILES
O=C(O)C1CCN(C(=O)OCc2ccccc2)CC1- InChIKey
URTPNQRAHXRPMP-UHFFFAOYSA-N- Summenformel
- C14H17NO4
- Durchschnittliche Molmasse
- 263,29 g/mol
- Monoisotopische Masse
- 263,11575802
Namen und Bezeichner
- Bevorzugter Name
- 1-Carbobenzoxy-4-piperidinecarboxylic Acid
- IUPAC
- 1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
- Englischer Name
- 1-[(Benzyloxy)carbonyl]piperidine-4-carboxylic acid
- Summenformel
- C14H17NO4
- Molmasse
- 263.29
Namen und Synonyme
1-Carbobenzoxy-4-piperidinecarboxylic AcidRefChem:431138674-532-210314-98-41-[(Benzyloxy)carbonyl]piperidine-4-carboxylic acidN-Cbz-4-piperidinecarboxylic acid1-((benzyloxy)carbonyl)piperidine-4-carboxylic acid1-cbz-piperidine-4-carboxylic acid1-CBZ-4-piperidinecarboxylic acid1-Benzyloxycarbonylpiperidine-4-carboxylic acidMFCD015687591-(Benzyloxycarbonyl)piperidine-4-carboxylic acid
Weitere Namen anzeigen
Z-INP-OHZ-NIP-OHZ-PIC(4)-OHCbz-DL-Inp-OHBUTTPARK 75\50-27RARECHEM AL BE 0487TIMTEC-BB SBB003079Z-ISONIPECOTIC ACIDN-CBZ-ISONIPECOTIC ACID
1-[(benzyloxy)carbonyl]-4-piperidinecarboxylic acidpiperidine-1,4-dicarboxylic acid monobenzyl ester1-phenylmethoxycarbonylpiperidine-4-carboxylic acid1-Carbobenzoxyisonipecotic Acid1-(benzyloxycarbonyl)isonipecotic acidC2563Piperidine-1,4-dicarboxylic acid benzyl ester1-[(benzyloxy)carbonyl]-4-piperidine carboxylic acid
Datenbank-Bezeichner
- CAS
10314-98-4- PubChem CID
- 736489
- ChEMBL
CHEMBL1428992- EC Number
- 674-532-2
- Nikkaji
- J2.484.793D
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- 1,6
- Polarare Oberfläche (TPSA)
- 66,8 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 19
- Formalladung
- 0
- Komplexität
- 317
Physikochemische Eigenschaften
- Schmelzpunkt
- 78 °C · 78 °C
- Siedepunkt
- 443.9 · 443.9±45.0 °C(Predicted)
- Dichte
- 1.265 · 1.265±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- soluble in Methanol
- Aggregatzustand
- powder to crystal
- pka
- 4.55 · 4.55±0.20(Predicted)
- Farbe
- White to Almost white
- InChI
- InChI=1S/C14H17NO4/c16-13(17)12-6-8-15(9-7-12)14(18)19-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,16,17)
- InChIKey
- URTPNQRAHXRPMP-UHFFFAOYSA-N
- SMILES
- N1(C(OCC2=CC=CC=C2)=O)CCC(C(O)=O)CC1
- CAS Datenbank
- 10314 · 10314-98-4(CAS DataBase Reference)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H302+H312+H332 (16.7%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (16.7%): 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 (16.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (83.3%): 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 6 reports by companies from 6 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.
Gefahrenhinweise
Hazard Classes and CategoriesAcute Tox. 4 (16.7%)；Acute Tox. 4 (16.7%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (16.7%)；STOT SE 3 (83.3%)
Sicherheitsdaten
- hs_code
- 29333990
- risk_code
- 36/37/38-36
- hazard_code
- Xi
- safety_code
Chemie und Industrie
Anwendungen
Verwenden1-[(Benzyloxy)carbonyl]piperidine-4-carboxylic acid serves as a precursor for synthesizing benzyl 4-{[(2-cyano-4,5-dimethoxyphenyl)amino]carbonyl}piperidine-1-carboxylate via reaction with 2-amino-4,5-dimethoxybenzonitrile, where the acid is first treated with oxalyl chloride and DMF in dichloromethane to form an intermediate[1].
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