3-[4-(benzyloxy)pyridin-3-yl]prop-2-yn-1-ol

• ChemBase ID: 50560
• Molecular Formular: C15H13NO2
• Molecular Mass: 239.26922
• Monoisotopic Mass: 239.09462866
• SMILES: c1cncc(c1OCc1ccccc1)C#CCO
• Canonical SMILES: OCC#Cc1cnccc1OCc1ccccc1
• InChI: InChI=1S/C15H13NO2/c17-10-4-7-14-11-16-9-8-15(14)18-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,17H,10,12H2
• InChIKey: YFUDPXJYMLQHQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(benzyloxy)pyridin-3-yl]prop-2-yn-1-ol
• IUPAC Traditional name: 3-[4-(benzyloxy)pyridin-3-yl]prop-2-yn-1-ol
• Synonyms: 3-(4-(Benzyloxy)pyridin-3-yl)prop-2-yn-1-ol; 3-(4-(Benzyloxy)pyridin-3-yl)prop-2-yn-1-ol

Database IDs

• MDL Number: MFCD13563045
• PubChem SID: 162055323
• PubChem CID: 46318107

CALCULATED PROPERTIES

• Acid pKa: 14.034611
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7170345
• LogD (pH = 7.4): 2.0223944
• Log P: 2.0288694
• Molar Refractivity: 67.4247 cm^3
• Polarizability: 26.574938 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 - ADE000748

Other Notes
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