5-chloro-2-(2-hydroxyethoxy)pyridin-3-ol

• ChemBase ID: 65604
• Molecular Formular: C7H8ClNO3
• Molecular Mass: 189.59632
• Monoisotopic Mass: 189.0192708
• SMILES: c1(cnc(c(c1)O)OCCO)Cl
• Canonical SMILES: OCCOc1ncc(cc1O)Cl
• InChI: InChI=1S/C7H8ClNO3/c8-5-3-6(11)7(9-4-5)12-2-1-10/h3-4,10-11H,1-2H2
• InChIKey: IPKAKJMHRUYDJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(2-hydroxyethoxy)pyridin-3-ol
• IUPAC Traditional name: 5-chloro-2-(2-hydroxyethoxy)pyridin-3-ol
• Synonyms: 5-Chloro-2-(2-hydroxyethoxy)pyridin-3-ol

Database IDs

• MDL Number: MFCD20487047
• PubChem SID: 162031343
• PubChem CID: 71299105

CALCULATED PROPERTIES

• Acid pKa: 8.454607
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.80224365
• LogD (pH = 7.4): 0.7668791
• Log P: 0.802737
• Molar Refractivity: 43.7558 cm^3
• Polarizability: 17.033344 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%