6-(hydroxymethyl)pyridine-3,4-diol

• ChemBase ID: 143655
• Molecular Formular: C6H7NO3
• Molecular Mass: 141.12468
• Monoisotopic Mass: 141.04259309
• SMILES: c1c(ncc(c1O)O)CO
• Canonical SMILES: OCc1ncc(c(c1)O)O
• InChI: InChI=1S/C6H7NO3/c8-3-4-1-5(9)6(10)2-7-4/h1-2,8,10H,3H2,(H,7,9)
• InChIKey: NZRGARKXMKFZDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(hydroxymethyl)pyridine-3,4-diol
• IUPAC Traditional name: 6-(hydroxymethyl)pyridine-3,4-diol
• Synonyms: 6-(Hydroxymethyl)pyridine-3,4-diol; 6-(hydroxymethyl)pyridine-3,4-diol

Database IDs

• CAS Number: 736088-02-1
• MDL Number: MFCD08059713
• PubChem SID: 162237872
• PubChem CID: 249990

CALCULATED PROPERTIES

• Acid pKa: 8.766253
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.5430019
• LogD (pH = 7.4): -0.55548173
• Log P: -0.5374351
• Molar Refractivity: 34.1566 cm^3
• Polarizability: 13.171192 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C6H7NO3

DETAILS

Sigma Aldrich - CBR00377

Other Notes
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