3-amino-1,3-diazaspiro[4.4]nonane-2,4-dione

• ChemBase ID: 250543
• Molecular Formular: C7H11N3O2
• Molecular Mass: 169.18114
• Monoisotopic Mass: 169.08512661
• SMILES: N1(C(=O)NC2(C1=O)CCCC2)N
• Canonical SMILES: NN1C(=O)NC2(C1=O)CCCC2
• InChI: InChI=1S/C7H11N3O2/c8-10-5(11)7(9-6(10)12)3-1-2-4-7/h1-4,8H2,(H,9,12)
• InChIKey: XWUJSAXHQJZQCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1,3-diazaspiro[4.4]nonane-2,4-dione
• IUPAC Traditional name: 3-amino-1,3-diazaspiro[4.4]nonane-2,4-dione
• Synonyms: 3-amino-1,3-diazaspiro[4.4]nonane-2,4-dione

Database IDs

• CAS Number: 16252-62-3
• MDL Number: MFCD07352301
• PubChem SID: 164306453
• PubChem CID: 7131218

CALCULATED PROPERTIES

• Acid pKa: 11.181968
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.16407616
• LogD (pH = 7.4): -0.16392095
• Log P: -0.16384715
• Molar Refractivity: 41.9832 cm^3
• Polarizability: 16.098534 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): -0.641

Product Information

• Purity: 95%