3-azabicyclo[3.2.1]octane-1-carboxylic acid

• ChemBase ID: 282102
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: C12(C(=O)O)CC(CC1)CNC2
• Canonical SMILES: OC(=O)C12CNCC(C2)CC1
• InChI: InChI=1S/C8H13NO2/c10-7(11)8-2-1-6(3-8)4-9-5-8/h6,9H,1-5H2,(H,10,11)
• InChIKey: SSYIXPHYICNAKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-azabicyclo[3.2.1]octane-1-carboxylic acid
• IUPAC Traditional name: 3-azabicyclo[3.2.1]octane-1-carboxylic acid
• Synonyms: 3-azabicyclo[3.2.1]octane-1-carboxylic acid

Database IDs

• MDL Number: MFCD19442729
• PubChem SID: 180667633
• PubChem CID: 50990531

CALCULATED PROPERTIES

• Acid pKa: 3.6877112
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.983514
• LogD (pH = 7.4): -1.9784303
• Log P: -1.9783207
• Molar Refractivity: 40.0917 cm^3
• Polarizability: 16.067627 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.885

Product Information

• Purity: 95%