5-iodopyrimidine-2,4-diol

• ChemBase ID: 102538
• Molecular Formular: C4H3IN2O2
• Molecular Mass: 237.98329
• Monoisotopic Mass: 237.92392535
• SMILES: Oc1ncc(I)c(O)n1
• Canonical SMILES: Oc1ncc(c(n1)O)I
• InChI: InChI=1S/C4H3IN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
• InChIKey: KSNXJLQDQOIRIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodopyrimidine-2,4-diol
• IUPAC Traditional name: 5-iodopyrimidine-2,4-diol
• Synonyms: 2,4-Dihydroxy-5-iodopyrimidine; 5-IODOURACIL; 5-Iodouracil; 5-碘尿嘧啶

Database IDs

• CAS Number: 696-07-1
• EC Number: 211-788-2
• MDL Number: MFCD00006020
• Beilstein Number: 4891
• PubChem SID: 162088284
• PubChem CID: 69672

CALCULATED PROPERTIES

• Acid pKa: 10.955634
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6447914
• LogD (pH = 7.4): 1.6446738
• Log P: 1.6447928
• Molar Refractivity: 40.3061 cm^3
• Polarizability: 15.387768 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 274-276°C (decomposes); 274-276°C

Safety Information

• Storage Condition: 0°C
• Storage Warning: Light Sensitive
• RTECS: YR0525000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-37; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 02102069

Crystalline

REFERENCES

• For a review of the use of uracils as starting materials in heterocyclic synthesis, see: Adv. Het. Chem., 55, 130 (1992).