(5-bromo-2-hydroxy-4,6-dimethylpyridin-3-yl)methanediol

• ChemBase ID: 53868
• Molecular Formular: C8H10BrNO3
• Molecular Mass: 248.0739
• Monoisotopic Mass: 246.98440519
• SMILES: c1(c(nc(c(c1C)C(O)O)O)C)Br
• Canonical SMILES: OC(c1c(O)nc(c(c1C)Br)C)O
• InChI: InChI=1S/C8H10BrNO3/c1-3-5(8(12)13)7(11)10-4(2)6(3)9/h8,12-13H,1-2H3,(H,10,11)
• InChIKey: ZZBHZQVNLLQBHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromo-2-hydroxy-4,6-dimethylpyridin-3-yl)methanediol
• IUPAC Traditional name: (5-bromo-2-hydroxy-4,6-dimethylpyridin-3-yl)methanediol
• Synonyms: (5-Bromo-2-hydroxy-4,6-dimethyl-pyridin-3-yl)-methanediol

Database IDs

• MDL Number: MFCD18384839
• PubChem SID: 162058631
• PubChem CID: 56832310

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.3283445
• Log P: 1.328436
• Molar Refractivity: 51.2968 cm^3
• Polarizability: 19.679928 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 11.074798
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3284345

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%