sodium 2-{2-azabicyclo[2.2.1]heptan-2-yl}acetate

• ChemBase ID: 143879
• Molecular Formular: C8H12NNaO2
• Molecular Mass: 177.17615
• Monoisotopic Mass: 177.07657291
• SMILES: C1CC2CC1CN2CC(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)CN1CC2CC1CC2.[Na+]
• InChI: InChI=1S/C8H13NO2.Na/c10-8(11)5-9-4-6-1-2-7(9)3-6;/h6-7H,1-5H2,(H,10,11);/q;+1/p-1
• InChIKey: JHOVJACQYBJGAD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-{2-azabicyclo[2.2.1]heptan-2-yl}acetate
• IUPAC Traditional name: sodium 2-{2-azabicyclo[2.2.1]heptan-2-yl}acetate
• Synonyms: Sodium 2-azabicyclo[2.2.1]hept-2-ylacetate

Database IDs

• MDL Number: MFCD09763579
• PubChem SID: 162238096
• PubChem CID: 46840057

CALCULATED PROPERTIES

• Acid pKa: 1.7358409
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.2609975
• LogD (pH = 7.4): -2.261209
• Log P: -2.2609625
• Molar Refractivity: 51.462 cm^3
• Polarizability: 15.954603 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C8H12NNaO2

DETAILS

Sigma Aldrich - CBR00706

Other Notes
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Legal Information
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