3-(5-methoxypyridin-3-yl)prop-2-yn-1-ol

• ChemBase ID: 23754
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: c1(cncc(c1)C#CCO)OC
• Canonical SMILES: OCC#Cc1cncc(c1)OC
• InChI: InChI=1S/C9H9NO2/c1-12-9-5-8(3-2-4-11)6-10-7-9/h5-7,11H,4H2,1H3
• InChIKey: FSRHMNFOVSQJHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methoxypyridin-3-yl)prop-2-yn-1-ol
• IUPAC Traditional name: 3-(5-methoxypyridin-3-yl)prop-2-yn-1-ol
• Synonyms: 3-(5-Methoxy-pyridin-3-yl)-prop-2-yn-1-ol; 3-(5-Methoxy-pyridin-3-yl)-prop-2-yn-1-ol

Database IDs

• CAS Number: 898561-63-2
• MDL Number: MFCD08457778
• PubChem SID: 160987061
• PubChem CID: 24229191

CALCULATED PROPERTIES

• Acid pKa: 14.073836
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.29615766
• LogD (pH = 7.4): 0.30429134
• Log P: 0.30439636
• Molar Refractivity: 42.8121 cm^3
• Polarizability: 16.992336 Å^3
• Polar Surface Area: 42.35 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): C9H9NO2

DETAILS

Sigma Aldrich - ADE000382

Other Notes
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Legal Information
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