4-methylquinoline-2,7-diol

• ChemBase ID: 155847
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: Cc1cc(nc2c1ccc(c2)O)O
• Canonical SMILES: Oc1ccc2c(c1)nc(cc2C)O
• InChI: InChI=1S/C10H9NO2/c1-6-4-10(13)11-9-5-7(12)2-3-8(6)9/h2-5,12H,1H3,(H,11,13)
• InChIKey: MYEVEFULPUKTSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylquinoline-2,7-diol
• IUPAC Traditional name: 4-methylquinoline-2,7-diol
• Synonyms: 2,7-Dihydroxy-4-methylquinoline; 7-Hydroxy-4-methylcarbostyryl; 7-Hydroxy-4-methyl-2(1H)-quinolone

Database IDs

• CAS Number: 20513-71-7
• MDL Number: MFCD00674527
• Beilstein Number: 1528280
• PubChem SID: 162249985; 24879537
• PubChem CID: 5374442

CALCULATED PROPERTIES

• Acid pKa: 8.594879
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6312969
• LogD (pH = 7.4): 2.60495
• Log P: 2.6316488
• Molar Refractivity: 49.2958 cm^3
• Polarizability: 19.917812 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: alcohols: soluble; DMF: soluble; DMSO: soluble
• Melting Point: ≥250 °C(lit.)
• pKa: 7.8
• Fluorescence: λex 321 nm; λem 357 nm (pH 5.0); λex 351 nm; λem 428 nm in 0.1 M Tris pH 9.0

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: ≥97.0% (HPLC)
• Suitability: suitable for fluorescence
• Empirical Formula (Hill Notation): C10H9NO2

DETAILS

Sigma Aldrich - 55627

Application
suitable as pH-indicator