1-azabicyclo[2.2.2]octan-3-amine dihydrochloride

• ChemBase ID: 149743
• Molecular Formular: C7H16Cl2N2
• Molecular Mass: 199.12134
• Monoisotopic Mass: 198.06905388
• SMILES: C1[C@H]2C(CN(C1)CC2)N.Cl.Cl
• Canonical SMILES: NC1CN2CC[C@H]1CC2.Cl.Cl
• InChI: InChI=1S/C7H14N2.2ClH/c8-7-5-9-3-1-6(7)2-4-9;;/h6-7H,1-5,8H2;2*1H
• InChIKey: STZHBULOYDCZET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azabicyclo[2.2.2]octan-3-amine dihydrochloride
• IUPAC Traditional name: 1-azabicyclo[2.2.2]octan-3-amine dihydrochloride
• Synonyms: 3-Aminoquinuclidine dihydrochloride; 3-氨基奎宁 二盐酸盐

Database IDs

• CAS Number: 6530-09-2
• EC Number: 229-424-6
• MDL Number: MFCD00137395
• Beilstein Number: 3681298
• PubChem SID: 24846057; 162243905; 24846526
• PubChem CID: 197853

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.365421
• LogD (pH = 7.4): -3.3024318
• Log P: -0.24980986
• Molar Refractivity: 37.8891 cm^3
• Polarizability: 15.227027 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 321-323 °C (dec.)(lit.)

Safety Information

• RTECS: VD4590000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (NT); 98%
• Grade: purum
• Empirical Formula (Hill Notation): C7H14N2 · 2HCl

DETAILS

Sigma Aldrich - 100358

Packaging
25 g in poly bottle
5 g in glass bottle