5-chloro-2,3-dimethoxypyridin-4-ol

• ChemBase ID: 65594
• Molecular Formular: C7H8ClNO3
• Molecular Mass: 189.59632
• Monoisotopic Mass: 189.0192708
• SMILES: c1(cnc(c(c1O)OC)OC)Cl
• Canonical SMILES: COc1c(OC)ncc(c1O)Cl
• InChI: InChI=1S/C7H8ClNO3/c1-11-6-5(10)4(8)3-9-7(6)12-2/h3H,1-2H3,(H,9,10)
• InChIKey: OOEUNQWRQZZVGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,3-dimethoxypyridin-4-ol
• IUPAC Traditional name: 5-chloro-2,3-dimethoxypyridin-4-ol
• Synonyms: 5-Chloro-2,3-dimethoxypyridin-4-ol; 5-Chloro-2,3-dimethoxypyridin-4-ol

Database IDs

• MDL Number: MFCD20487004
• PubChem SID: 162031333
• PubChem CID: 50989281

CALCULATED PROPERTIES

• Acid pKa: 9.200265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3350791
• LogD (pH = 7.4): 1.3285034
• Log P: 1.3351678
• Molar Refractivity: 43.9267 cm^3
• Polarizability: 17.104033 Å^3
• Polar Surface Area: 51.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H8ClNO3

DETAILS

Sigma Aldrich - ADE000230

Other Notes
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