1-azabicyclo[2.2.2]octan-3-one hydrochloride

• ChemBase ID: 53497
• Molecular Formular: C7H12ClNO
• Molecular Mass: 161.62928
• Monoisotopic Mass: 161.06074169
• SMILES: C1CN2CC(=O)C1CC2.Cl
• Canonical SMILES: O=C1CN2CCC1CC2.Cl
• InChI: InChI=1S/C7H11NO.ClH/c9-7-5-8-3-1-6(7)2-4-8;/h6H,1-5H2;1H
• InChIKey: RFDPHKHXPMDJJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azabicyclo[2.2.2]octan-3-one hydrochloride
• IUPAC Traditional name: 1-azabicyclo[2.2.2]octan-3-one hydrochloride
• Synonyms: Quinuclidin-3-one hydrochloride; 1-Azabicyclo[2.2.2]octan-3-one hydrochloride; Quinuclidin-3-one hydrochloride 98%; (1s,4s)-quinuclidin-3-one hydrochloride; 3-QUINUCLIDINONE HCl; 3-Quinuclidinone hydrochloride; 3-Quinuclidnone hydrochloride; 1-Aza-3-oxobicyclo[2.2.2]octane; 3-QUINUCLIDINONE HYDROCHLORIDE; 3-奎宁环酮盐酸盐

Database IDs

• CAS Number: 1193-65-3
• EC Number: 214-776-5
• MDL Number: MFCD00137391
• Beilstein Number: 3695039
• PubChem SID: 162058260
• PubChem CID: 102019

CALCULATED PROPERTIES

• Acid pKa: 18.31944
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.41892362
• LogD (pH = 7.4): 0.27200615
• Log P: 0.29423466
• Molar Refractivity: 35.362 cm^3
• Polarizability: 13.764601 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 298 - 300°C; ca 290°C; ca 300°C dec.
• Hydrophobicity(logP): 0.0

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: Hygroscopic; IRRITANT; Irritant
• TSCA Listed: false; 是

Product Information

• Purity: 95%; 98%; 98+%
• Salt Data: HCl

DETAILS

MP Biomedicals - 02156488

Hydrochloride
Crystalline

MP Biomedicals - 05221935

MP Biomedicals Rare Chemical collection