5-iodo-6-methylpyridin-2-ol

• ChemBase ID: 244417
• Molecular Formular: C6H6INO
• Molecular Mass: 235.02241
• Monoisotopic Mass: 234.94941182
• SMILES: n1c(c(ccc1O)I)C
• Canonical SMILES: Oc1ccc(c(n1)C)I
• InChI: InChI=1S/C6H6INO/c1-4-5(7)2-3-6(9)8-4/h2-3H,1H3,(H,8,9)
• InChIKey: UFZSHCNPDKACCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-6-methylpyridin-2-ol
• IUPAC Traditional name: 5-iodo-6-methylpyridin-2-ol
• Synonyms: 5-Iodo-6-methyl-2(1H)-pyridone; 3-Iodo-2-picolin-6-ol; 6-Hydroxy-3-iodo-2-methylpyridine; 5-iodo-6-methylpyridin-2-ol; 6-羟基-3-碘-2-甲基吡啶

Database IDs

• CAS Number: 927870-76-6
• MDL Number: MFCD09037468
• PubChem SID: 164300327
• PubChem CID: 42553029

CALCULATED PROPERTIES

• Acid pKa: 10.998672
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.106724
• LogD (pH = 7.4): 2.1066713
• Log P: 2.1067803
• Molar Refractivity: 44.1495 cm^3
• Polarizability: 17.100353 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C; ca 152°C dec.
• Hydrophobicity(logP): 2.383

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 97%