3,9-diazaspiro[5.5]undecane-2,4-dione hydrochloride

• ChemBase ID: 260788
• Molecular Formular: C9H15ClN2O2
• Molecular Mass: 218.6806
• Monoisotopic Mass: 218.08220541
• SMILES: N1C(=O)CC2(CC1=O)CCNCC2.Cl
• Canonical SMILES: O=C1NC(=O)CC2(C1)CCNCC2.Cl
• InChI: InChI=1S/C9H14N2O2.ClH/c12-7-5-9(6-8(13)11-7)1-3-10-4-2-9;/h10H,1-6H2,(H,11,12,13);1H
• InChIKey: ACMRTIRMUMWPOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,9-diazaspiro[5.5]undecane-2,4-dione hydrochloride
• IUPAC Traditional name: 3,9-diazaspiro[5.5]undecane-2,4-dione hydrochloride
• Synonyms: 3,9-diazaspiro[5.5]undecane-2,4-dione hydrochloride

Database IDs

• MDL Number: MFCD12912767
• PubChem SID: 164316698
• PubChem CID: 45791632

CALCULATED PROPERTIES

• Acid pKa: 11.802235
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.321863
• LogD (pH = 7.4): -3.635713
• Log P: -1.2094507
• Molar Refractivity: 47.1363 cm^3
• Polarizability: 18.687004 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.041

Product Information

• Purity: 95%