6-bromo-2-(4-hydroxyphenyl)quinoline-4-carbohydrazide

• ChemBase ID: 27278
• Molecular Formular: C16H12BrN3O2
• Molecular Mass: 358.18938
• Monoisotopic Mass: 357.01128864
• SMILES: c1(c2c(nc(c1)c1ccc(cc1)O)ccc(c2)Br)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc(nc2c1cc(Br)cc2)c1ccc(cc1)O
• InChI: InChI=1S/C16H12BrN3O2/c17-10-3-6-14-12(7-10)13(16(22)20-18)8-15(19-14)9-1-4-11(21)5-2-9/h1-8,21H,18H2,(H,20,22)
• InChIKey: FUUVALGBFYPKBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-(4-hydroxyphenyl)quinoline-4-carbohydrazide
• IUPAC Traditional name: 6-bromo-2-(4-hydroxyphenyl)quinoline-4-carbohydrazide
• Synonyms: 6-Bromo-2-(4-hydroxyphenyl)quinoline-4-carbohydrazide

Database IDs

• MDL Number: MFCD00814755
• PubChem SID: 160990585
• PubChem CID: 5512725

CALCULATED PROPERTIES

• Acid pKa: 9.5571375
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.1824944
• LogD (pH = 7.4): 3.180323
• Log P: 3.1833282
• Molar Refractivity: 87.9097 cm^3
• Polarizability: 35.418312 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false