3-[3-(benzyloxy)pyridin-2-yl]prop-2-yn-1-ol

• ChemBase ID: 50540
• Molecular Formular: C15H13NO2
• Molecular Mass: 239.26922
• Monoisotopic Mass: 239.09462866
• SMILES: c1cnc(c(c1)OCc1ccccc1)C#CCO
• Canonical SMILES: OCC#Cc1ncccc1OCc1ccccc1
• InChI: InChI=1S/C15H13NO2/c17-11-5-8-14-15(9-4-10-16-14)18-12-13-6-2-1-3-7-13/h1-4,6-7,9-10,17H,11-12H2
• InChIKey: COBXXSXAUUFNMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(benzyloxy)pyridin-2-yl]prop-2-yn-1-ol
• IUPAC Traditional name: 3-[3-(benzyloxy)pyridin-2-yl]prop-2-yn-1-ol
• Synonyms: 3-(3-(Benzyloxy)pyridin-2-yl)prop-2-yn-1-ol; 3-(3-(Benzyloxy)pyridin-2-yl)prop-2-yn-1-ol

Database IDs

• CAS Number: 1203499-09-5
• MDL Number: MFCD13176637
• PubChem SID: 162055303
• PubChem CID: 46318095

CALCULATED PROPERTIES

• Acid pKa: 13.919186
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4109278
• LogD (pH = 7.4): 2.4146717
• Log P: 2.4147198
• Molar Refractivity: 67.0527 cm^3
• Polarizability: 26.581087 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C15H13NO2

DETAILS

Sigma Aldrich - ADE000725

Other Notes
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