methyl 5-iodo-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate

• ChemBase ID: 43832
• Molecular Formular: C6H5IN2O4
• Molecular Mass: 296.01937
• Monoisotopic Mass: 295.92940465
• SMILES: c1(c(c(=O)[nH]c(=O)[nH]1)I)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]c(=O)[nH]c(=O)c1I
• InChI: InChI=1S/C6H5IN2O4/c1-13-5(11)3-2(7)4(10)9-6(12)8-3/h1H3,(H2,8,9,10,12)
• InChIKey: GPLIKJXNEXUIGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-iodo-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
• IUPAC Traditional name: methyl 5-iodo-2,6-dioxo-1,3-dihydropyrimidine-4-carboxylate
• Synonyms: Methyl 5-iodo-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylate

Database IDs

• CAS Number: 116393-71-6
• MDL Number: MFCD12498716
• PubChem SID: 162048595
• PubChem CID: 45588307

CALCULATED PROPERTIES

• Acid pKa: 7.4450474
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.13240354
• LogD (pH = 7.4): -0.13745984
• Log P: 0.13724834
• Molar Refractivity: 51.3927 cm^3
• Polarizability: 19.650682 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 283 - 285 °C; 283-285°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%