2-(4-bromophenyl)imidazo[2,1-a]phthalazin-6-amine

• ChemBase ID: 231691
• Molecular Formular: C16H11BrN4
• Molecular Mass: 339.18934
• Monoisotopic Mass: 338.01670837
• SMILES: n12c(nc(c2)c2ccc(cc2)Br)c2c(c(n1)N)cccc2
• Canonical SMILES: Brc1ccc(cc1)c1cn2c(n1)c1ccccc1c(n2)N
• InChI: InChI=1S/C16H11BrN4/c17-11-7-5-10(6-8-11)14-9-21-16(19-14)13-4-2-1-3-12(13)15(18)20-21/h1-9H,(H2,18,20)
• InChIKey: ILCFXOKVYROPRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)imidazo[2,1-a]phthalazin-6-amine
• IUPAC Traditional name: 2-(4-bromophenyl)imidazo[2,1-a]phthalazin-6-amine
• Synonyms: 2-(4-Bromo-phenyl)-imidazo[2,1-a]phthalazin-6-ylamine

Database IDs

• MDL Number: MFCD03976238
• PubChem SID: 164287601
• PubChem CID: 3673394

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2050643
• LogD (pH = 7.4): 4.209749
• Log P: 4.2098093
• Molar Refractivity: 97.6247 cm^3
• Polarizability: 34.629395 Å^3
• Polar Surface Area: 56.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.583

Product Information

• Purity: 95%