5-methoxypyridin-3-ol

• ChemBase ID: 23758
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: c1(cncc(c1)O)OC
• Canonical SMILES: COc1cc(O)cnc1
• InChI: InChI=1S/C6H7NO2/c1-9-6-2-5(8)3-7-4-6/h2-4,8H,1H3
• InChIKey: BREMJULVLYFLTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxypyridin-3-ol
• IUPAC Traditional name: 5-methoxypyridin-3-ol
• Synonyms: 5-Methoxypyridin-3-ol; 5-Hydroxypyridin-3-yl methyl ether; 3-Hydroxy-5-methoxypyridine; 5-Methoxy-pyridin-3-ol; 5-Methoxypyridin-3-ol; 5-Methoxy-pyridin-3-ol

Database IDs

• CAS Number: 109345-94-0
• MDL Number: MFCD06797672
• PubChem SID: 160987065
• PubChem CID: 13808371

CALCULATED PROPERTIES

• Acid pKa: 8.660403
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.21249957
• LogD (pH = 7.4): 0.27015
• Log P: 0.2943368
• Molar Refractivity: 32.3452 cm^3
• Polarizability: 12.573044 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147.5-148.5°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C6H7NO2

DETAILS

Sigma Aldrich - ADE000384

Other Notes
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