4-(6,7-dimethylquinoxalin-2-yl)benzene-1,2-diol

• ChemBase ID: 132086
• Molecular Formular: C16H14N2O2
• Molecular Mass: 266.29456
• Monoisotopic Mass: 266.1055277
• SMILES: Cc1cc2c(cc1C)nc(cn2)c1ccc(c(c1)O)O
• Canonical SMILES: Cc1cc2ncc(nc2cc1C)c1ccc(c(c1)O)O
• InChI: InChI=1S/C16H14N2O2/c1-9-5-12-13(6-10(9)2)18-14(8-17-12)11-3-4-15(19)16(20)7-11/h3-8,19-20H,1-2H3
• InChIKey: SMKFYHOKXJUJOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6,7-dimethylquinoxalin-2-yl)benzene-1,2-diol
• IUPAC Traditional name: 4-(6,7-dimethylquinoxalin-2-yl)benzene-1,2-diol
• Synonyms: 2-(3′,4′-Dihydroxyphenyl)-6,7-dimethylquinoxaline; Tyrphostin AG 1433

Database IDs

• MDL Number: MFCD03426524
• PubChem SID: 162226363
• PubChem CID: 5353386

CALCULATED PROPERTIES

• Acid pKa: 8.880891
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7515254
• LogD (pH = 7.4): 3.7378442
• Log P: 3.751866
• Molar Refractivity: 76.2588 cm^3
• Polarizability: 31.799397 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: pale yellow

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99%
• Potency: 5 μM IC 50: A1; 9.3 μM IC50 (VEGF)

DETAILS

Sigma Aldrich - T5317

Biochem/physiol Actions
PDGFβ receptor tyrosine kinase inhibitor.