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

• ChemBase ID: 150119
• Molecular Formular: C7H14ClNO
• Molecular Mass: 163.64516
• Monoisotopic Mass: 163.07639175
• SMILES: C1CN2CCC1C(C2)O.Cl
• Canonical SMILES: OC1CN2CCC1CC2.Cl
• InChI: InChI=1S/C7H13NO.ClH/c9-7-5-8-3-1-6(7)2-4-8;/h6-7,9H,1-5H2;1H
• InChIKey: OYEJRVVBERZWPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azabicyclo[2.2.2]octan-3-ol hydrochloride
• IUPAC Traditional name: 1-azabicyclo 2.2.2 octan-3-ol hydrochloride
• Synonyms: 3-Quinuclidinol hydrochloride; 奎宁环-3-醇 盐酸盐

Database IDs

• CAS Number: 6238-13-7
• EC Number: 228-352-2
• MDL Number: MFCD00012729
• PubChem SID: 162244281; 24899326
• PubChem CID: 2723725

CALCULATED PROPERTIES

• Acid pKa: 14.57555
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.391622
• LogD (pH = 7.4): -1.8484352
• Log P: -0.14292806
• Molar Refractivity: 36.2316 cm^3
• Polarizability: 14.310322 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C7H13NO · HCl

DETAILS

Sigma Aldrich - Q1883

Packaging
10 g in glass bottle