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

• ChemBase ID: 43305
• Molecular Formular: C5H6IN3O
• Molecular Mass: 251.02511
• Monoisotopic Mass: 250.95555983
• SMILES: n1c(c(c(nc1N)C)I)O
• Canonical SMILES: Nc1nc(C)c(c(n1)O)I
• InChI: InChI=1S/C5H6IN3O/c1-2-3(6)4(10)9-5(7)8-2/h1H3,(H3,7,8,9,10)
• InChIKey: LIZYQAUQOBJSBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-iodo-6-methylpyrimidin-4-ol
• IUPAC Traditional name: 2-amino-5-iodo-6-methylpyrimidin-4-ol
• Synonyms: 2-Amino-5-iodo-6-methyl-4-pyrimidinol

Database IDs

• CAS Number: 22294-57-1
• MDL Number: MFCD12025875
• PubChem SID: 162048068
• PubChem CID: 512018

CALCULATED PROPERTIES

• Acid pKa: 11.432469
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2506458
• LogD (pH = 7.4): 1.2507607
• Log P: 1.2508024
• Molar Refractivity: 47.6171 cm^3
• Polarizability: 17.530704 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 220 °C; 219-220°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%