6-chloro-5-iodo-2-methylpyrimidin-4-ol

• ChemBase ID: 42963
• Molecular Formular: C5H4ClIN2O
• Molecular Mass: 270.45553
• Monoisotopic Mass: 269.90568844
• SMILES: c1(c(nc(nc1O)C)Cl)I
• Canonical SMILES: Cc1nc(O)c(c(n1)Cl)I
• InChI: InChI=1S/C5H4ClIN2O/c1-2-8-4(6)3(7)5(10)9-2/h1H3,(H,8,9,10)
• InChIKey: SIDORYUWTWQBMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-5-iodo-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-chloro-5-iodo-2-methylpyrimidin-4-ol
• Synonyms: 6-Chloro-5-iodo-2-methylpyrimidin-4-ol; 4-Chloro-5-iodo-6-hydroxy-2-methyl-1,3-diazine; 4-Chloro-5-iodo-6-hydroxy-2-methylpyrimidine; 6-Chloro-5-iodo-2-methyl-4-pyrimidinol

Database IDs

• CAS Number: 1194-73-6
• MDL Number: MFCD12025846
• PubChem SID: 162047726
• PubChem CID: 13636516

CALCULATED PROPERTIES

• Acid pKa: 10.366987
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6452246
• LogD (pH = 7.4): 2.6447752
• Log P: 2.6452305
• Molar Refractivity: 48.8697 cm^3
• Polarizability: 18.435537 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255 - 257 °C; 255-257°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%