1-azabicyclo[2.2.2]octane

• ChemBase ID: 129224
• Molecular Formular: C7H13N
• Molecular Mass: 111.18482
• Monoisotopic Mass: 111.10479942
• SMILES: N12CCC(CC1)CC2
• Canonical SMILES: C1CN2CCC1CC2
• InChI: InChI=1S/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2
• InChIKey: SBYHFKPVCBCYGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azabicyclo[2.2.2]octane
• IUPAC Traditional name: quinuclidine
• Synonyms: Quinuclidine; ABCO; 1-Azabicyclo[2.2.2]octane; Quinuclidine; 1-氮杂双环[2.2.2]辛烷; 奎宁环

Database IDs

• CAS Number: 100-76-5
• EC Number: 202-887-1
• MDL Number: MFCD00006690
• Beilstein Number: 103111
• Merck Index: 148081
• PubChem SID: 24853609; 24851837; 162223521
• PubChem CID: 7527
• CHEBI ID: 38420
• CHEMBL: 1209648
• Chemspider ID: 7246
• Wikipedia Title: Quinuclidine

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.6419601
• LogD (pH = 7.4): -2.3472896
• Log P: 0.8540218
• Molar Refractivity: 34.9471 cm^3
• Polarizability: 13.705201 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-160 °C; 157-160 °C(lit.); 157–160 °C; 157-160°C
• Boiling Point: 149.5°C @760mmHg
• Flash Point: 36.5°C
• Density: 0.97g/cm3
• Vapor Pressure: 1.5 mmHg ( 20 °C)
• pKa: 12.1 (conjugate acid)

Safety Information

• Storage Warning: Air Sensitive
• RTECS: CL5594625
• European Hazard Symbols: Toxic (T)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 24/25-38-41
• Safety Statements: 20-26-27-36/37/39-45-60; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H310-H315-H318
• GHS Precautionary statements: P280-P301 + P310-P302 + P350-P305 + P351 + P338-P310; P280-P301+P310-P305+P351+P338-P361-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Pharmacology Properties

• Gene Information: rat ... Chrm1(25229)

Product Information

• Purity: ≥97.0% (NT); 97%; 97+%
• Grade: purum
• Empirical Formula (Hill Notation): C7H13N

DETAILS

Sigma Aldrich - 197602

Packaging
1, 10 g in glass bottle
Application
Ligand employed in studies on the OsO4-catalyzed dihydroxylation of olefins.1,2 Used to form onium salts for testing of PAC-antagonist activity.3,4