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

• ChemBase ID: 90774
• Molecular Formular: C7H16Cl2N2
• Molecular Mass: 199.12134
• Monoisotopic Mass: 198.06905388
• SMILES: N12C[C@H]([C@H](CC1)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-;;/m1../s1
• InChIKey: STZHBULOYDCZET-XCUBXKJBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-azabicyclo[2.2.2]octan-3-amine dihydrochloride
• IUPAC Traditional name: (3S)-1-azabicyclo[2.2.2]octan-3-amine dihydrochloride
• Synonyms: (S)-(-)-3-Aminoquinuclidine dihydrochloride; (3R)-Quinuclidin-3-amine dihydrochloride; (3R)-1-Azabicyclo[2.2.2]octan-3-amine dihydrochloride; (3R)-3-Aminoquinuclidine dihydrochloride 97%; (S)-(-)-3-氨基奎宁 二盐酸盐

Database IDs

• CAS Number: 123536-14-1; 119904-90-4
• MDL Number: MFCD00191753; MFCD00191752
• PubChem SID: 162077505; 24866029
• PubChem CID: 12494973

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
• Optical Rotation: [α]20/D -24°, c = 1 in H2O

Safety Information

• Storage Warning: Harmful/Irritant/Moisture Sensitive/Store under Argon
• 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%
• Empirical Formula (Hill Notation): C7H14N2 · 2HCl

DETAILS

Sigma Aldrich - 415723

Packaging
1 g in glass bottle
250 mg in glass bottle