4-bromo-2-methylquinolin-3-ol

• ChemBase ID: 50952
• Molecular Formular: C10H8BrNO
• Molecular Mass: 238.08062
• Monoisotopic Mass: 236.97892588
• SMILES: c1(c(c(nc2c1cccc2)C)O)Br
• Canonical SMILES: Oc1c(C)nc2c(c1Br)cccc2
• InChI: InChI=1S/C10H8BrNO/c1-6-10(13)9(11)7-4-2-3-5-8(7)12-6/h2-5,13H,1H3
• InChIKey: KJLMRQHMWOMEST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methylquinolin-3-ol
• IUPAC Traditional name: 4-bromo-2-methylquinolin-3-ol
• Synonyms: 4-Bromo-2-methyl-3-quinolinol

Database IDs

• CAS Number: 13235-12-6
• MDL Number: MFCD14584780
• PubChem SID: 162055715
• PubChem CID: 83255

CALCULATED PROPERTIES

• Acid pKa: 8.378961
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7088518
• LogD (pH = 7.4): 2.6847146
• Log P: 2.727458
• Molar Refractivity: 54.1745 cm^3
• Polarizability: 22.02234 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166 °C; 164-166°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%