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

• ChemBase ID: 17500
• Molecular Formular: C10H14N2O4
• Molecular Mass: 226.22916
• Monoisotopic Mass: 226.09535694
• SMILES: C12(C(=O)N(C(=O)N1)CC(=O)O)CCCCC2
• Canonical SMILES: OC(=O)CN1C(=O)NC2(C1=O)CCCCC2
• InChI: InChI=1S/C10H14N2O4/c13-7(14)6-12-8(15)10(11-9(12)16)4-2-1-3-5-10/h1-6H2,(H,11,16)(H,13,14)
• InChIKey: CGXTWPOZGXKGOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 834-45-7
• MDL Number: MFCD06363482
• PubChem SID: 160980807
• PubChem CID: 3162834

CALCULATED PROPERTIES

• Acid pKa: 3.7583015
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4636214
• LogD (pH = 7.4): -3.002221
• Log P: 0.27885658
• Molar Refractivity: 53.0814 cm^3
• Polarizability: 20.793352 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.491

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%