2-phenylimidazo[2,1-a]phthalazin-6-amine

• ChemBase ID: 231527
• Molecular Formular: C16H12N4
• Molecular Mass: 260.29328
• Monoisotopic Mass: 260.1061964
• SMILES: n12c(nc(c2)c2ccccc2)c2c(c(n1)N)cccc2
• Canonical SMILES: Nc1nn2cc(nc2c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C16H12N4/c17-15-12-8-4-5-9-13(12)16-18-14(10-20(16)19-15)11-6-2-1-3-7-11/h1-10H,(H2,17,19)
• InChIKey: FPZLJNFFUADCKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylimidazo[2,1-a]phthalazin-6-amine
• IUPAC Traditional name: 2-phenylimidazo[2,1-a]phthalazin-6-amine
• Synonyms: 2-Phenyl-imidazo[2,1-a]phthalazin-6-ylamine

Database IDs

• MDL Number: MFCD03973118
• PubChem SID: 164287437
• PubChem CID: 3765310

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4363062
• LogD (pH = 7.4): 3.4409964
• Log P: 3.4410567
• Molar Refractivity: 90.0019 cm^3
• Polarizability: 32.115757 Å^3
• Polar Surface Area: 56.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 3.718

Product Information

• Purity: 95%