5-iodo-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 65050
• Molecular Formular: C6H7IN2O2
• Molecular Mass: 266.03645
• Monoisotopic Mass: 265.95522547
• SMILES: n1(c(=O)n(cc(c1=O)I)C)C
• Canonical SMILES: O=c1n(C)cc(c(=O)n1C)I
• InChI: InChI=1S/C6H7IN2O2/c1-8-3-4(7)5(10)9(2)6(8)11/h3H,1-2H3
• InChIKey: XUUVRIXNFFFPCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-iodo-1,3-dimethylpyrimidine-2,4-dione
• Synonyms: 5-Iodo-1,3-dimethyl-1H-pyrimidine-2,4-dione; 5-Iodo-1,3-diMethylpyriMidine-2,4(1H,3H)-dione; 5-Iodo-1,3-dimethyluracil; 5-碘-1,3-二甲基尿嘧啶

Database IDs

• CAS Number: 40738-83-8
• MDL Number: MFCD00192228
• PubChem SID: 162030789; 24865988
• PubChem CID: 622250

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.57774657
• LogD (pH = 7.4): 0.57774657
• Log P: 0.57774657
• Molar Refractivity: 49.1117 cm^3
• Polarizability: 18.611794 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 °C (dec.)(lit.); 225°C dec.

Safety Information

• Storage Warning: IRRITANT; Light Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 63-20/21/22-42/43
• Safety Statements: 22-26-36/37/39-45; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335; H302-H312-H317-H332-H334-H361
• GHS Precautionary statements: P261-P280-P342 + P311; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: 98%; 99%
• Empirical Formula (Hill Notation): C6H7IN2O2

DETAILS

Sigma Aldrich - 415294

Packaging
1 g in glass bottle