potassium 2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate

• ChemBase ID: 256014
• Molecular Formular: C7H8KNO2
• Molecular Mass: 177.24222
• Monoisotopic Mass: 177.01921018
• SMILES: N1(C(=O)[O-])C2C=CC(C1)C2.[K+]
• Canonical SMILES: [O-]C(=O)N1CC2CC1C=C2.[K+]
• InChI: InChI=1S/C7H9NO2.K/c9-7(10)8-4-5-1-2-6(8)3-5;/h1-2,5-6H,3-4H2,(H,9,10);/q;+1/p-1
• InChIKey: XQEUZBWCCLLPBG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
• IUPAC Traditional name: potassium 2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
• Synonyms: potassium 2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate

Database IDs

• MDL Number: MFCD10686717
• PubChem SID: 164311924
• PubChem CID: 43810608

CALCULATED PROPERTIES

• Acid pKa: 4.0944877
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.9329847
• LogD (pH = 7.4): -2.6163762
• Log P: 0.48601982
• Molar Refractivity: 47.4657 cm^3
• Polarizability: 13.50286 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.239

Product Information

• Purity: 95%