2-{6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl}acetic acid

• ChemBase ID: 19073
• Molecular Formular: C11H16N2O4
• Molecular Mass: 240.25574
• Monoisotopic Mass: 240.111007
• SMILES: N1(C(=O)NC2(C1=O)C(C)CCCC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)NC2(C1=O)CCCCC2C
• InChI: InChI=1S/C11H16N2O4/c1-7-4-2-3-5-11(7)9(16)13(6-8(14)15)10(17)12-11/h7H,2-6H2,1H3,(H,12,17)(H,14,15)
• InChIKey: DCTDRJMSDHXGIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl}acetic acid
• IUPAC Traditional name: {6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl}acetic acid
• Synonyms: (6-Methyl-2,4-dioxo-1,3-diaza-spiro[4.5]dec-3-yl)-acetic acid; (6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]dec-3-yl)acetic acid

Database IDs

• MDL Number: MFCD05262945
• PubChem SID: 160982380
• PubChem CID: 4984973

CALCULATED PROPERTIES

• Acid pKa: 3.8404348
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.019324
• LogD (pH = 7.4): -2.599555
• Log P: 0.6438294
• Molar Refractivity: 57.553 cm^3
• Polarizability: 22.60945 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 0.028

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%