1-azabicyclo[2.2.2]octane hydrochloride

• ChemBase ID: 111026
• Molecular Formular: C7H14ClN
• Molecular Mass: 147.64576
• Monoisotopic Mass: 147.08147713
• SMILES: Cl.C1CN2CCC1CC2
• Canonical SMILES: C1CN2CCC1CC2.Cl
• InChI: InChI=1S/C7H13N.ClH/c1-4-8-5-2-7(1)3-6-8;/h7H,1-6H2;1H
• InChIKey: BZLBBZLOMXKMTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azabicyclo[2.2.2]octane hydrochloride
• IUPAC Traditional name: quinuclidine hydrochloride
• Synonyms: 1-Azabicyclo[2.2.2]octane hydrochloride; Quinuclidine hydrochloride; QUINUCLIDINE HCl; 1-氮杂双环[2.2.2]辛烷 盐酸盐; 奎宁环 盐酸盐

Database IDs

• CAS Number: 39896-06-5
• EC Number: 254-682-1
• MDL Number: MFCD00012727
• Beilstein Number: 3675063
• PubChem SID: 24848244; 162103239; 24853613
• PubChem CID: 520969

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

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

Safety Information

• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥98.0% (AT); 97%
• Grade: purum
• Empirical Formula (Hill Notation): C7H13N · HCl

DETAILS

MP Biomedicals - 05217461

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 135917

Packaging
1, 10, 25 g in glass bottle