2-{2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl}acetic acid

• ChemBase ID: 31101
• Molecular Formular: C9H12N2O4
• Molecular Mass: 212.20258
• Monoisotopic Mass: 212.07970687
• SMILES: N1(C(=O)NC2(C1=O)CCCC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)NC2(C1=O)CCCC2
• InChI: InChI=1S/C9H12N2O4/c12-6(13)5-11-7(14)9(10-8(11)15)3-1-2-4-9/h1-5H2,(H,10,15)(H,12,13)
• InChIKey: WPJKWNMXALXUTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl}acetic acid
• IUPAC Traditional name: {2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl}acetic acid
• Synonyms: (2,4-dioxo-1,3-diazaspiro[4.4]non-3-yl)acetic acid; (2,4-Dioxo-1,3-diaza-spiro[4.4]non-3-yl)-acetic acid; 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetic acid

Database IDs

• CAS Number: 714-72-7
• MDL Number: MFCD05263199
• PubChem SID: 160994408
• PubChem CID: 4996089

CALCULATED PROPERTIES

• Acid pKa: 3.664998
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9983299
• LogD (pH = 7.4): -3.4850004
• Log P: -0.16571207
• Molar Refractivity: 48.4804 cm^3
• Polarizability: 18.981676 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): -1.05

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%