2,5-dichloro-6-(hydroxymethyl)pyridin-3-ol

• ChemBase ID: 54537
• Molecular Formular: C6H5Cl2NO2
• Molecular Mass: 194.0154
• Monoisotopic Mass: 192.96973377
• SMILES: c1(c(nc(c(c1)O)Cl)CO)Cl
• Canonical SMILES: OCc1nc(Cl)c(cc1Cl)O
• InChI: InChI=1S/C6H5Cl2NO2/c7-3-1-5(11)6(8)9-4(3)2-10/h1,10-11H,2H2
• InChIKey: YWXKGQHEXLFGDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-6-(hydroxymethyl)pyridin-3-ol
• IUPAC Traditional name: 2,5-dichloro-6-(hydroxymethyl)pyridin-3-ol
• Synonyms: 2,5-Dichloro-6-(hydroxymethyl)pyridin-3-ol; 2,5-Dichloro-6-(hydroxymethyl)pyridin-3-ol

Database IDs

• CAS Number: 1261365-99-4
• MDL Number: MFCD18374106
• PubChem SID: 162059300
• PubChem CID: 50990663

CALCULATED PROPERTIES

• Acid pKa: 6.517904
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1555569
• LogD (pH = 7.4): 0.32879433
• Log P: 1.1943967
• Molar Refractivity: 42.8466 cm^3
• Polarizability: 16.51323 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H5Cl2NO2

DETAILS

Sigma Aldrich - ADE000182

Other Notes
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