3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 281585
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: C1(=O)NCC2NC(C1)CC2
• Canonical SMILES: O=C1NCC2NC(C1)CC2
• InChI: InChI=1S/C7H12N2O/c10-7-3-5-1-2-6(9-5)4-8-7/h5-6,9H,1-4H2,(H,8,10)
• InChIKey: OJDDWFBNQVXOPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: 3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: 3,9-diazabicyclo[4.2.1]nonan-4-one

Database IDs

• CAS Number: 1210963-09-9
• MDL Number: MFCD12755865
• PubChem SID: 180667116
• PubChem CID: 45792699

CALCULATED PROPERTIES

• Acid pKa: 14.692424
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.9325438
• LogD (pH = 7.4): -3.3332922
• Log P: -0.7073423
• Molar Refractivity: 37.1087 cm^3
• Polarizability: 14.909609 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.661

Product Information

• Purity: 95%; 98%