(3R)-1-azabicyclo[2.2.2]octan-3-ol hydrochloride

• ChemBase ID: 145086
• Molecular Formular: C7H14ClNO
• Molecular Mass: 163.64516
• Monoisotopic Mass: 163.07639175
• SMILES: C1[C@H]2[C@H](CN(C1)CC2)O.Cl
• Canonical SMILES: O[C@H]1CN2CC[C@H]1CC2.Cl
• InChI: InChI=1S/C7H13NO.ClH/c9-7-5-8-3-1-6(7)2-4-8;/h6-7,9H,1-5H2;1H/t7-;/m0./s1
• InChIKey: OYEJRVVBERZWPD-FJXQXJEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 42437-96-7
• MDL Number: MFCD00270837
• Beilstein Number: 80123
• PubChem SID: 24877926; 162239296; 24879209
• PubChem CID: 16216954

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: 344-350 °C(lit.)
• Optical Rotation: [α]20/D -35±2°, c = 1% in H2O; [α]20/D -35°, c = 1 in H2O

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (AT); 97%
• Grade: purum
• Empirical Formula (Hill Notation): C7H13NO · HCl

DETAILS

Sigma Aldrich - 532908

Packaging
5 g in glass bottle