5-iodo-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 149160
• Molecular Formular: C5H5IN2O2
• Molecular Mass: 252.00987
• Monoisotopic Mass: 251.93957541
• SMILES: Cc1c(c(=O)[nH]c(=O)[nH]1)I
• Canonical SMILES: Cc1[nH]c(=O)[nH]c(=O)c1I
• InChI: InChI=1S/C5H5IN2O2/c1-2-3(6)4(9)8-5(10)7-2/h1H3,(H2,7,8,9,10)
• InChIKey: SYWCZCQBZPXNIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-iodo-6-methyl-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-Iodo-6-methyluracil; 5-碘-6-甲基尿嘧啶

Database IDs

• CAS Number: 1461-67-2
• MDL Number: MFCD00192229
• PubChem SID: 24865900; 162243328
• PubChem CID: 319986

CALCULATED PROPERTIES

• Acid pKa: 8.419852
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.3319511
• LogD (pH = 7.4): 0.29331484
• Log P: 0.33246717
• Molar Refractivity: 45.1374 cm^3
• Polarizability: 16.843937 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 280 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40-42/43
• Safety Statements: 22-26-36
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H317-H334-H351
• GHS Precautionary statements: P261-P280-P342 + P311
• 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: 97%
• Empirical Formula (Hill Notation): C5H5IN2O2

DETAILS

Sigma Aldrich - 414182

Packaging
1 g in glass bottle