8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 244980
• Molecular Formular: C8H13N3O2
• Molecular Mass: 183.20772
• Monoisotopic Mass: 183.10077667
• SMILES: N1C(=O)NC2(C1=O)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)NC(=O)NC2=O
• InChI: InChI=1S/C8H13N3O2/c1-11-4-2-8(3-5-11)6(12)9-7(13)10-8/h2-5H2,1H3,(H2,9,10,12,13)
• InChIKey: ZGSNEAYELPMHGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

Database IDs

• CAS Number: 52094-69-6
• MDL Number: MFCD01679435
• PubChem SID: 164300890
• PubChem CID: 2302260

CALCULATED PROPERTIES

• LogD (pH = 5.5): -4.264234
• LogD (pH = 7.4): -2.5818608
• Log P: -1.4518025
• Molar Refractivity: 46.537 cm^3
• Polarizability: 18.015432 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 10.247652
• H Acceptors: 3
• H Donor: 2

PROPERTIES

Physical Property

• Melting Point: 283 - 285°C
• Hydrophobicity(logP): -1.673

Product Information

• Purity: 95%