3-(5,6-dimethoxypyridin-3-yl)prop-2-yn-1-ol

• ChemBase ID: 44902
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: c1(c(ncc(c1)C#CCO)OC)OC
• Canonical SMILES: OCC#Cc1cnc(c(c1)OC)OC
• InChI: InChI=1S/C10H11NO3/c1-13-9-6-8(4-3-5-12)7-11-10(9)14-2/h6-7,12H,5H2,1-2H3
• InChIKey: HGJYEILCQKBSLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5,6-dimethoxypyridin-3-yl)prop-2-yn-1-ol
• IUPAC Traditional name: 3-(5,6-dimethoxypyridin-3-yl)prop-2-yn-1-ol
• Synonyms: 3-(5,6-Dimethoxypyridin-3-yl)prop-2-yn-1-ol; 3-(5,6-Dimethoxypyridin-3-yl)prop-2-yn-1-ol

Database IDs

• MDL Number: MFCD12401638
• PubChem SID: 162049665
• PubChem CID: 46737839

CALCULATED PROPERTIES

• Acid pKa: 14.085171
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7411165
• LogD (pH = 7.4): 0.7411817
• Log P: 0.7411826
• Molar Refractivity: 49.5888 cm^3
• Polarizability: 19.536024 Å^3
• Polar Surface Area: 51.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H11NO3

DETAILS

Sigma Aldrich - ADE000640

Other Notes
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