1-chloro-4-(4-methoxyphenyl)phthalazine

• ChemBase ID: 277690
• Molecular Formular: C15H11ClN2O
• Molecular Mass: 270.71364
• Monoisotopic Mass: 270.05599066
• SMILES: n1c(c2c(c(n1)Cl)cccc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nnc(c2c1cccc2)Cl
• InChI: InChI=1S/C15H11ClN2O/c1-19-11-8-6-10(7-9-11)14-12-4-2-3-5-13(12)15(16)18-17-14/h2-9H,1H3
• InChIKey: DZYAPEMXDAIQLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(4-methoxyphenyl)phthalazine
• IUPAC Traditional name: 1-chloro-4-(4-methoxyphenyl)phthalazine
• Synonyms: 1-chloro-4-(4-methoxyphenyl)phthalazine

Database IDs

• MDL Number: MFCD03030035
• PubChem SID: 164333600
• PubChem CID: 2772390

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.464892
• LogD (pH = 7.4): 3.4649062
• Log P: 3.4649065
• Molar Refractivity: 77.3081 cm^3
• Polarizability: 31.520535 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 3.608

Product Information

• Purity: 95%