1-[8-(benzyloxy)-2-hydroxyquinolin-5-yl]-2-bromoethan-1-one

• ChemBase ID: 287022
• Molecular Formular: C18H14BrNO3
• Molecular Mass: 372.21266
• Monoisotopic Mass: 371.01570531
• SMILES: Oc1nc2c(OCc3ccccc3)ccc(C(=O)CBr)c2cc1
• Canonical SMILES: BrCC(=O)c1ccc(c2c1ccc(n2)O)OCc1ccccc1
• InChI: InChI=1S/C18H14BrNO3/c19-10-15(21)13-6-8-16(18-14(13)7-9-17(22)20-18)23-11-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,22)
• InChIKey: RVHSDLUBNZBRMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[8-(benzyloxy)-2-hydroxyquinolin-5-yl]-2-bromoethan-1-one
• IUPAC Traditional name: 1-[8-(benzyloxy)-2-hydroxyquinolin-5-yl]-2-bromoethanone
• Synonyms: 8-Benzyloxy-5-(2-bromoacetyl)-2-hydroxyquinoline

Database IDs

• CAS Number: 100331-89-3
• PubChem SID: 180672553
• PubChem CID: 11667867

CALCULATED PROPERTIES

• Acid pKa: 11.822117
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.269081
• LogD (pH = 7.4): 4.269065
• Log P: 4.269081
• Molar Refractivity: 91.489 cm^3
• Polarizability: 35.99975 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%