6-bromo-3-[(2Z)-3-chlorobut-2-en-1-yl]-2-methylquinolin-4-ol

• ChemBase ID: 191691
• Molecular Formular: C14H13BrClNO
• Molecular Mass: 326.61612
• Monoisotopic Mass: 324.98690372
• SMILES: c12c(c(c(nc1ccc(c2)Br)C)C/C=C(\Cl)/C)O
• Canonical SMILES: C/C(=C/Cc1c(C)nc2c(c1O)cc(cc2)Br)/Cl
• InChI: InChI=1S/C14H13BrClNO/c1-8(16)3-5-11-9(2)17-13-6-4-10(15)7-12(13)14(11)18/h3-4,6-7H,5H2,1-2H3,(H,17,18)/b8-3-
• InChIKey: GQSFVVFEQSSPDF-BAQGIRSFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-[(2Z)-3-chlorobut-2-en-1-yl]-2-methylquinolin-4-ol
• IUPAC Traditional name: 6-bromo-3-[(2Z)-3-chlorobut-2-en-1-yl]-2-methylquinolin-4-ol

Database IDs

• PubChem SID: 164247601
• PubChem CID: 826127

CALCULATED PROPERTIES

• Acid pKa: 10.001476
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2153482
• LogD (pH = 7.4): 4.214496
• Log P: 4.2155657
• Molar Refractivity: 79.0825 cm^3
• Polarizability: 30.96338 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds