1,3,7-triazaspiro[4.4]nonane-2,4-dione hydrochloride

• ChemBase ID: 277006
• Molecular Formular: C6H10ClN3O2
• Molecular Mass: 191.6155
• Monoisotopic Mass: 191.04615426
• SMILES: N1C(=O)NC2(C1=O)CCNC2.Cl
• Canonical SMILES: O=C1NC(=O)C2(N1)CNCC2.Cl
• InChI: InChI=1S/C6H9N3O2.ClH/c10-4-6(1-2-7-3-6)9-5(11)8-4;/h7H,1-3H2,(H2,8,9,10,11);1H
• InChIKey: ZRQXPZYMMGPCTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,7-triazaspiro[4.4]nonane-2,4-dione hydrochloride
• IUPAC Traditional name: 1,3,7-triazaspiro[4.4]nonane-2,4-dione hydrochloride
• Synonyms: 1,3,7-triazaspiro[4.4]nonane-2,4-dione hydrochloride

Database IDs

• MDL Number: MFCD19686286
• PubChem SID: 164332916
• PubChem CID: 54594450

CALCULATED PROPERTIES

• Acid pKa: 9.325775
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.857807
• LogD (pH = 7.4): -4.1665654
• Log P: -2.4918728
• Molar Refractivity: 36.3769 cm^3
• Polarizability: 14.372547 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.089

Product Information

• Purity: 95%