5-(hydroxymethyl)quinolin-8-ol

• ChemBase ID: 56243
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: n1c2c(ccc(c2ccc1)CO)O
• Canonical SMILES: OCc1ccc(c2c1cccn2)O
• InChI: InChI=1S/C10H9NO2/c12-6-7-3-4-9(13)10-8(7)2-1-5-11-10/h1-5,12-13H,6H2
• InChIKey: ZBNACESDSSHENJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hydroxymethyl)quinolin-8-ol
• IUPAC Traditional name: 8QUINOLINOL5hydroxymethyl
• Synonyms: 5-(Hydroxymethyl)quinolin-8-ol

Database IDs

• CAS Number: 4053-44-5
• MDL Number: MFCD03614757
• PubChem SID: 162061006
• PubChem CID: 675786

CALCULATED PROPERTIES

• Acid pKa: 8.810412
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0245692
• LogD (pH = 7.4): 1.0419823
• Log P: 1.0599854
• Molar Refractivity: 48.7761 cm^3
• Polarizability: 20.014875 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