3-(methoxycarbonyl)-1-azabicyclo[2.2.2]octan-1-ium chloride

• ChemBase ID: 302563
• Molecular Formular: C9H16ClNO2
• Molecular Mass: 205.68184
• Monoisotopic Mass: 205.08695644
• SMILES: COC(=O)C1C[NH+]2CCC1CC2.[Cl-]
• Canonical SMILES: COC(=O)C1C[NH+]2CCC1CC2.[Cl-]
• InChI: InChI=1S/C9H15NO2.ClH/c1-12-9(11)8-6-10-4-2-7(8)3-5-10;/h7-8H,2-6H2,1H3;1H
• InChIKey: NDTQASSGEAZYOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methoxycarbonyl)-1-azabicyclo[2.2.2]octan-1-ium chloride
• IUPAC Traditional name: 3-(methoxycarbonyl)-1-azabicyclo[2.2.2]octan-1-ium chloride
• Synonyms: 3-Quinuclidinecarboxylic acid methyl ester hydrochloride; Methyl 3-quinuclidinecarboxylate hydrochloride; 3-喹啉啶羧酸甲酯

Database IDs

• CAS Number: 54954-73-3
• EC Number: 000-000-0
• MDL Number: MFCD01073582
• Beilstein Number: 4272456

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.664633
• LogD (pH = 7.4): -0.9671176
• Log P: 0.37856784
• Molar Refractivity: 56.819 cm^3
• Polarizability: 18.092907 Å^3
• Polar Surface Area: 30.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 160°C dec.

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%