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

• ChemBase ID: 32493
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: c1(c(nc(cc1)C#CCO)OC)OC
• Canonical SMILES: COc1nc(ccc1OC)C#CCO
• InChI: InChI=1S/C10H11NO3/c1-13-9-6-5-8(4-3-7-12)11-10(9)14-2/h5-6,12H,7H2,1-2H3
• InChIKey: OYBROCBIXNDTLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1087659-28-6
• MDL Number: MFCD11857639
• PubChem SID: 160995800
• PubChem CID: 45361763

CALCULATED PROPERTIES

• Acid pKa: 13.970894
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1270186
• LogD (pH = 7.4): 1.1270326
• Log P: 1.127033
• Molar Refractivity: 49.2168 cm^3
• Polarizability: 19.53891 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 - ADE000501

Other Notes
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Legal Information
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