2-(hydroxymethyl)-3-iodo-5-methoxypyridin-4-ol

• ChemBase ID: 45136
• Molecular Formular: C7H8INO3
• Molecular Mass: 281.04779
• Monoisotopic Mass: 280.95489112
• SMILES: c1(c(c(cnc1CO)OC)O)I
• Canonical SMILES: COc1cnc(c(c1O)I)CO
• InChI: InChI=1S/C7H8INO3/c1-12-5-2-9-4(3-10)6(8)7(5)11/h2,10H,3H2,1H3,(H,9,11)
• InChIKey: ZJIVDRRESXHINO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-3-iodo-5-methoxypyridin-4-ol
• IUPAC Traditional name: 2-(hydroxymethyl)-3-iodo-5-methoxypyridin-4-ol
• Synonyms: 2-(Hydroxymethyl)-3-iodo-5-methoxy-4-pyridinol

Database IDs

• MDL Number: MFCD12922689
• PubChem SID: 162049899
• PubChem CID: 45588375

CALCULATED PROPERTIES

• Acid pKa: 9.29075
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5372398
• LogD (pH = 7.4): 0.53197634
• Log P: 0.5374034
• Molar Refractivity: 52.0014 cm^3
• Polarizability: 20.463943 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 224 °C; 223-224°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%