1-((Tert-butoxy)carbonyl)-1,2,3,6-tetrahydropyridine-4-carboxylic acid

HCID 17781790

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Grundinformationen

CAS: 70684-84-3
Standard-SMILES: CC(C)(C)OC(=O)N1CC=C(C(=O)O)CC1
InChIKey: XMOGRJIQFWJZDG-UHFFFAOYSA-N
Summenformel: C11H17NO4
Durchschnittliche Molmasse: 227,26 g/mol
Monoisotopische Masse: 227,11575802

Namen und Bezeichner

Bevorzugter Name: 1-((Tert-butoxy)carbonyl)-1,2,3,6-tetrahydropyridine-4-carboxylic acid
IUPAC: 1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid
Englischer Name: 1-Boc-1,2,3,6-tetrahydropyridine-4-carboxylic Acid
Summenformel: C11H17NO4
Molmasse: 227.26

Namen und Synonyme

70684-84-31-[(tert-butoxy)carbonyl]-1,2,3,6-tetrahydropyridine-4-carboxylic acid1-((Tert-butoxy)carbonyl)-1,2,3,6-tetrahydropyridine-4-carboxylic acidRefChem:418926844-517-7boc-isoguvacine1-Boc-1,2,3,6-tetrahydropyridine-4-carboxylic Acid1-(tert-butoxycarbonyl)-1,2,3,6-tetrahydropyridine-4-carboxylic acidMFCD026824171-tert-butoxycarbonyl-3,6-dihydro-2H-pyridine-4-carboxylic acidAB913291-boc-4-carboxy-3,4-didehydropiperidine

Weitere Namen anzeigen

BOC-ISOGUVACINE 97%N-Boc-4-carboxylic acid -1,2,3,6-tetrahydropyridine3,6-DIHYDRO- 2H-PYRIDINE-1,4-DICARBOXYLIC ACID 1-TERT-BUTYL ESTER1-tert-butoxycarbonyl-3,6-dihydro-2H-pyridine-4-carboxylic acid - [B28370]1,4(2H)-Pyridinedicarboxylic acid, 3,6-dihydro-, 1-(1,1-dimethylethyl) ester

EN300-975151-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-4-carboxylic acidAMY32013N-Boc-1,2,3,6-tetrahydropyridine-4-carboxylic acid1-[(2-methylpropan-2-y1-Boc-1,2,3,6-tetrahydropyridine-4-carboxylicAcidSCHEMBL3997777XMOGRJIQFWJZDG-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 70684-84-3
PubChem CID: 17781790
EC Number: 844-517-7

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 66,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 16
Formalladung: 0
Komplexität: 327

Physikochemische Eigenschaften

Siedepunkt: 356.9 · 356.9±42.0 °C(Predicted)
Dichte: 1 · 1+-.0.06 g/cm3(Predicted)
storage temp.: Store at room temperature
pka: 4.62 · 4.62±0.20(Predicted)
InChI: InChI=1S/C11H17NO4/c1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14/h4H,5-7H2,1-3H3,(H,13,14)
InChIKey: XMOGRJIQFWJZDG-UHFFFAOYSA-N
SMILES: C1N(C(OC(C)(C)C)=O)CC=C(C(O)=O)C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.