2-(5-iodo-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetic acid

• ChemBase ID: 13021
• Molecular Formular: C6H5IN2O4
• Molecular Mass: 296.01937
• Monoisotopic Mass: 295.92940465
• SMILES: [nH]1c(=O)n(cc(c1=O)I)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cc(I)c(=O)[nH]c1=O
• InChI: InChI=1S/C6H5IN2O4/c7-3-1-9(2-4(10)11)6(13)8-5(3)12/h1H,2H2,(H,10,11)(H,8,12,13)
• InChIKey: MDDICWDYBXXXBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-iodo-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetic acid
• IUPAC Traditional name: (5-iodo-2,4-dioxo-3H-pyrimidin-1-yl)acetic acid
• Synonyms: (5-Iodo-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-acetic acid

Database IDs

• CAS Number: 57846-83-0
• MDL Number: MFCD01416487
• PubChem SID: 160976328
• PubChem CID: 1361763

CALCULATED PROPERTIES

• Acid pKa: 2.581602
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9922588
• LogD (pH = 7.4): -3.7150297
• Log P: -0.16794617
• Molar Refractivity: 50.2996 cm^3
• Polarizability: 19.440838 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false