5,7-dibromo-2-methylquinolin-8-ol

• ChemBase ID: 145434
• Molecular Formular: C10H7Br2NO
• Molecular Mass: 316.97668
• Monoisotopic Mass: 314.88943785
• SMILES: Cc1ccc2c(cc(c(c2n1)O)Br)Br
• Canonical SMILES: Cc1ccc2c(n1)c(O)c(cc2Br)Br
• InChI: InChI=1S/C10H7Br2NO/c1-5-2-3-6-7(11)4-8(12)10(14)9(6)13-5/h2-4,14H,1H3
• InChIKey: BNACJQWJZKPAPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dibromo-2-methylquinolin-8-ol
• IUPAC Traditional name: 5,7-dibromo-2-methylquinolin-8-ol
• Synonyms: 5,7-Dibromo-2-methyl-8-quinolinol; 溴喹那多

Database IDs

• CAS Number: 15599-52-7
• EC Number: 239-680-0
• MDL Number: MFCD00023983
• PubChem SID: 162239640
• PubChem CID: 65620

CALCULATED PROPERTIES

• Acid pKa: 7.160773
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.462797
• LogD (pH = 7.4): 3.0522785
• Log P: 3.4962106
• Molar Refractivity: 61.7973 cm^3
• Polarizability: 24.98121 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-130 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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%
• Empirical Formula (Hill Notation): C10H7Br2NO