(3R)-1-azabicyclo[2.2.2]octan-3-amine dihydrochloride

• ChemBase ID: 147339
• Molecular Formular: C7H16Cl2N2
• Molecular Mass: 199.12134
• Monoisotopic Mass: 198.06905388
• SMILES: C1[C@H]2[C@H](CN(C1)CC2)N.Cl.Cl
• Canonical SMILES: N[C@H]1CN2CC[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/t7-;;/m0../s1
• InChIKey: STZHBULOYDCZET-KLXURFKVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 123536-14-1
• MDL Number: MFCD00191752
• PubChem SID: 162241529; 24866027
• PubChem CID: 12494972

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: >300 °C(lit.)
• Optical Rotation: [α]20/D +24°, c = 1 in H2O

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-38
• 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%
• Empirical Formula (Hill Notation): C7H14N2 · 2HCl

DETAILS

Sigma Aldrich - 415715

Packaging
1 g in glass bottle
Application
This diamine and its antipode are important building blocks in the synthesis of pharmaceuticals.1,2,3