6-bromo-2-hydrazinyl-4-phenylquinazoline

• ChemBase ID: 113090
• Molecular Formular: C14H11BrN4
• Molecular Mass: 315.16794
• Monoisotopic Mass: 314.01670837
• SMILES: c12c(nc(nc1ccc(c2)Br)NN)c1ccccc1
• Canonical SMILES: NNc1nc2ccc(cc2c(n1)c1ccccc1)Br
• InChI: InChI=1S/C14H11BrN4/c15-10-6-7-12-11(8-10)13(18-14(17-12)19-16)9-4-2-1-3-5-9/h1-8H,16H2,(H,17,18,19)
• InChIKey: HJVSKAMYLKFVAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-hydrazinyl-4-phenylquinazoline
• IUPAC Traditional name: 6-bromo-2-hydrazinyl-4-phenylquinazoline
• Synonyms: 6-bromo-2-hydrazino-4-phenylquinazoline

Database IDs

• MDL Number: MFCD00989581
• PubChem SID: 162097843
• PubChem CID: 787091

CALCULATED PROPERTIES

• Acid pKa: 15.50299
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.2348537
• LogD (pH = 7.4): 4.294538
• Log P: 4.2973194
• Molar Refractivity: 80.8402 cm^3
• Polarizability: 32.203117 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.852

Product Information

• Purity: 95+%