4-(1H-imidazol-2-yl)-1,2-dihydrophthalazin-1-one

• ChemBase ID: 253605
• Molecular Formular: C11H8N4O
• Molecular Mass: 212.20742
• Monoisotopic Mass: 212.0698109
• SMILES: c1(n[nH]c(=O)c2c1cccc2)c1ncc[nH]1
• Canonical SMILES: O=c1[nH]nc(c2c1cccc2)c1ncc[nH]1
• InChI: InChI=1S/C11H8N4O/c16-11-8-4-2-1-3-7(8)9(14-15-11)10-12-5-6-13-10/h1-6H,(H,12,13)(H,15,16)
• InChIKey: RSHQKXIMSDPOBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-2-yl)-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 4-(1H-imidazol-2-yl)-2H-phthalazin-1-one
• Synonyms: 4-(1H-imidazol-2-yl)phthalazin-1(2H)-one

Database IDs

• CAS Number: 57594-20-4
• MDL Number: MFCD00573033
• PubChem SID: 164309515
• PubChem CID: 5392714

CALCULATED PROPERTIES

• Acid pKa: 10.328337
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.97935605
• LogD (pH = 7.4): 0.99512076
• Log P: 0.9958145
• Molar Refractivity: 58.601 cm^3
• Polarizability: 21.403261 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.76

Product Information

• Purity: 95%