2-(hydroxymethyl)furo[3,2-b]pyridin-6-ol

• ChemBase ID: 44977
• Molecular Formular: C8H7NO3
• Molecular Mass: 165.14608
• Monoisotopic Mass: 165.04259309
• SMILES: c1c(cc2c(n1)cc(o2)CO)O
• Canonical SMILES: OCc1cc2c(o1)cc(cn2)O
• InChI: InChI=1S/C8H7NO3/c10-4-6-2-7-8(12-6)1-5(11)3-9-7/h1-3,10-11H,4H2
• InChIKey: WALUGOSWTLIXRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)furo[3,2-b]pyridin-6-ol
• IUPAC Traditional name: 2-(hydroxymethyl)furo[3,2-b]pyridin-6-ol
• Synonyms: 2-(Hydroxymethyl)furo[3,2-b]pyridin-6-ol; 2-(Hydroxymethyl)furo[3,2-b]pyridin-6-ol

Database IDs

• CAS Number: 1186310-89-3
• MDL Number: MFCD12922802
• PubChem SID: 162049740
• PubChem CID: 46737942

CALCULATED PROPERTIES

• Acid pKa: 8.889868
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.14861515
• LogD (pH = 7.4): 0.13606636
• Log P: 0.14963315
• Molar Refractivity: 41.0445 cm^3
• Polarizability: 16.886345 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H7NO3

DETAILS

Sigma Aldrich - ADE001182

Other Notes
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