6-bromo-2-[4-(propan-2-yl)phenyl]quinoline-4-carbohydrazide

• ChemBase ID: 27300
• Molecular Formular: C19H18BrN3O
• Molecular Mass: 384.26972
• Monoisotopic Mass: 383.06332421
• SMILES: c1(c2c(nc(c1)c1ccc(cc1)C(C)C)ccc(c2)Br)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc(nc2c1cc(Br)cc2)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C19H18BrN3O/c1-11(2)12-3-5-13(6-4-12)18-10-16(19(24)23-21)15-9-14(20)7-8-17(15)22-18/h3-11H,21H2,1-2H3,(H,23,24)
• InChIKey: NREFDNBERMMWEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-[4-(propan-2-yl)phenyl]quinoline-4-carbohydrazide
• IUPAC Traditional name: 6-bromo-2-(4-isopropylphenyl)quinoline-4-carbohydrazide
• Synonyms: 6-Bromo-2-(4-isopropylphenyl)quinoline-4-carbohydrazide

Database IDs

• MDL Number: MFCD03420755
• PubChem SID: 160990607
• PubChem CID: 25218967

CALCULATED PROPERTIES

• Acid pKa: 14.6232605
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.7311096
• LogD (pH = 7.4): 4.7318926
• Log P: 4.7319026
• Molar Refractivity: 100.1196 cm^3
• Polarizability: 40.240097 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false