2-(3-aminophenyl)-2-azaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 263819
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: N1(C(=O)CC2(C1=O)CCCC2)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)N1C(=O)CC2(C1=O)CCCC2
• InChI: InChI=1S/C14H16N2O2/c15-10-4-3-5-11(8-10)16-12(17)9-14(13(16)18)6-1-2-7-14/h3-5,8H,1-2,6-7,9,15H2
• InChIKey: KTFPWRGUBKCAEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-aminophenyl)-2-azaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 2-(3-aminophenyl)-2-azaspiro[4.4]nonane-1,3-dione
• Synonyms: 2-(3-aminophenyl)-2-azaspiro[4.4]nonane-1,3-dione

Database IDs

• MDL Number: MFCD11979596
• PubChem SID: 164319729
• PubChem CID: 43381801

CALCULATED PROPERTIES

• Acid pKa: 16.55448
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5775594
• LogD (pH = 7.4): 1.5835718
• Log P: 1.583649
• Molar Refractivity: 68.1314 cm^3
• Polarizability: 26.011951 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 0.168

Product Information

• Purity: 95%