9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid hydrochloride

• ChemBase ID: 280317
• Molecular Formular: C9H14ClNO3
• Molecular Mass: 219.66536
• Monoisotopic Mass: 219.06622099
• SMILES: C1(=O)C2CC(C(=O)O)CC1CNC2.Cl
• Canonical SMILES: OC(=O)C1CC2CNCC(C1)C2=O.Cl
• InChI: InChI=1S/C9H13NO3.ClH/c11-8-6-1-5(9(12)13)2-7(8)4-10-3-6;/h5-7,10H,1-4H2,(H,12,13);1H
• InChIKey: LZOHGSSQOKKJFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid hydrochloride
• IUPAC Traditional name: 9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid hydrochloride
• Synonyms: 9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD13806398
• PubChem SID: 180665848
• PubChem CID: 43810843

CALCULATED PROPERTIES

• Acid pKa: 4.02823
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3985908
• LogD (pH = 7.4): -2.4257865
• Log P: -2.391591
• Molar Refractivity: 45.3565 cm^3
• Polarizability: 18.022293 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.385

Product Information

• Purity: 95%
• Salt Data: HCl