2-(2,4-dioxo-1,3-diazinan-1-yl)acetic acid

• ChemBase ID: 272983
• Molecular Formular: C6H8N2O4
• Molecular Mass: 172.13872
• Monoisotopic Mass: 172.04840675
• SMILES: C1(=O)NC(=O)CCN1CC(=O)O
• Canonical SMILES: OC(=O)CN1CCC(=O)NC1=O
• InChI: InChI=1S/C6H8N2O4/c9-4-1-2-8(3-5(10)11)6(12)7-4/h1-3H2,(H,10,11)(H,7,9,12)
• InChIKey: OPTZZLGXCKKKNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dioxo-1,3-diazinan-1-yl)acetic acid
• IUPAC Traditional name: (2,4-dioxo-1,3-diazinan-1-yl)acetic acid
• Synonyms: 2-(2,4-dioxo-1,3-diazinan-1-yl)acetic acid

Database IDs

• MDL Number: MFCD18483233
• PubChem SID: 164328893
• PubChem CID: 52908238

CALCULATED PROPERTIES

• Acid pKa: 3.491569
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.5113273
• LogD (pH = 7.4): -4.8894563
• Log P: -1.5115484
• Molar Refractivity: 36.7268 cm^3
• Polarizability: 14.265914 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): -1.637

Product Information

• Purity: 95%