quinoline-2,6-diol

• ChemBase ID: 70904
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: n1c(ccc2cc(ccc12)O)O
• Canonical SMILES: Oc1ccc2c(c1)ccc(n2)O
• InChI: InChI=1S/C9H7NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10-8/h1-5,11H,(H,10,12)
• InChIKey: AQLYZDRHNHZHIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoline-2,6-diol
• IUPAC Traditional name: 2,6-dihydroxyquinoline
• Synonyms: 2,6-Dihydroxyquinoline; 2,6-Dihydroxyquinoline; 6-Hydroxycarbostyril; 2,6-Quinolinediol; 2,6-二喹啉二醇

Database IDs

• CAS Number: 19315-93-6
• MDL Number: MFCD00239446
• PubChem SID: 24866548; 162036612
• PubChem CID: 177065

CALCULATED PROPERTIES

• Acid pKa: 9.593587
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1180646
• LogD (pH = 7.4): 2.1154702
• Log P: 2.1182272
• Molar Refractivity: 44.2546 cm^3
• Polarizability: 18.15411 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C9H7NO2

DETAILS

Sigma Aldrich - 424048

Packaging
1 g in glass bottle
250 mg in glass bottle
Application
Reactant involved in synthesis of:
• (Benzyloxy)methylquinolinone derivatives for use as PDE3 inhibitors1
• Substances related to cilostazol2
• 2,6-Quinolinyl derivatives for use as VLA-4 / VCAM-1 antagonists3