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

• ChemBase ID: 130993
• Molecular Formular: C7H12ClNO
• Molecular Mass: 161.62928
• Monoisotopic Mass: 161.06074169
• SMILES: C1[C@H]2C(=O)CN(C1)CC2.Cl
• Canonical SMILES: O=C1CN2CC[C@H]1CC2.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: 3-Quinuclidone hydrochloride; 1-Azabicyclo[2.2.2]octan-3-one hydrochloride; 1-氮杂双环[2.2.2]辛烷-3-酮 盐酸盐; 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: 162225271; 24899327
• PubChem CID: 102019

CALCULATED PROPERTIES

• Acid pKa: 18.31944
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.5237542
• LogD (pH = 7.4): 0.031283014
• 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

• Solubility: H2O: soluble0.1 g/mL, clear
• Melting Point: >300 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (AT); 97%
• Grade: purum
• Empirical Formula (Hill Notation): C7H11NO · HCl

DETAILS

Sigma Aldrich - Q1905

Packaging
25, 100 g in poly bottle