(5,6-dimethoxypyridin-3-yl)methanol

• ChemBase ID: 32511
• Molecular Formular: C8H11NO3
• Molecular Mass: 169.17784
• Monoisotopic Mass: 169.07389322
• SMILES: c1(c(ncc(c1)CO)OC)OC
• Canonical SMILES: COc1cc(CO)cnc1OC
• InChI: InChI=1S/C8H11NO3/c1-11-7-3-6(5-10)4-9-8(7)12-2/h3-4,10H,5H2,1-2H3
• InChIKey: KIVYXUFPTQJWKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5,6-dimethoxypyridin-3-yl)methanol
• IUPAC Traditional name: (5,6-dimethoxypyridin-3-yl)methanol
• Synonyms: (5,6-Dimethoxypyridin-3-yl)methanol; (5,6-Dimethoxypyridin-3-yl)methanol

Database IDs

• CAS Number: 1138443-89-6
• MDL Number: MFCD11857657
• PubChem SID: 160995818
• PubChem CID: 46736756

CALCULATED PROPERTIES

• Acid pKa: 14.643027
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26703298
• LogD (pH = 7.4): 0.26733476
• Log P: 0.26733863
• Molar Refractivity: 43.9569 cm^3
• Polarizability: 16.962053 Å^3
• Polar Surface Area: 51.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H11NO3

DETAILS

Sigma Aldrich - ADE000519

Other Notes
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