5-fluoro-3-(3-hydroxypropyl)pyridin-2-ol

• ChemBase ID: 51590
• Molecular Formular: C8H10FNO2
• Molecular Mass: 171.1689032
• Monoisotopic Mass: 171.06955679
• SMILES: c1(c(ncc(c1)F)O)CCCO
• Canonical SMILES: Oc1ncc(cc1CCCO)F
• InChI: InChI=1S/C8H10FNO2/c9-7-4-6(2-1-3-11)8(12)10-5-7/h4-5,11H,1-3H2,(H,10,12)
• InChIKey: RUJNGNFQIPNDCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-3-(3-hydroxypropyl)pyridin-2-ol
• IUPAC Traditional name: 5-fluoro-3-(3-hydroxypropyl)pyridin-2-ol
• Synonyms: 5-Fluoro-3-(3-hydroxypropyl)pyridin-2-ol; 5-Fluoro-3-(3-hydroxypropyl)pyridin-2-ol

Database IDs

• CAS Number: 1228666-37-2
• MDL Number: MFCD16628226
• PubChem SID: 162056353
• PubChem CID: 49761578

CALCULATED PROPERTIES

• Acid pKa: 11.413912
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1550452
• LogD (pH = 7.4): 1.155006
• Log P: 1.1550477
• Molar Refractivity: 42.5838 cm^3
• Polarizability: 15.86222 Å^3
• Polar Surface Area: 53.35 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): C8H10FNO2

DETAILS

Sigma Aldrich - ADE000130

Other Notes
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