4-(3-chloro-4-methoxyphenyl)-1,2-dihydrophthalazin-1-one

• ChemBase ID: 239575
• Molecular Formular: C15H11ClN2O2
• Molecular Mass: 286.71304
• Monoisotopic Mass: 286.05090528
• SMILES: n1c(c2c(c(=O)[nH]1)cccc2)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)c1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C15H11ClN2O2/c1-20-13-7-6-9(8-12(13)16)14-10-4-2-3-5-11(10)15(19)18-17-14/h2-8H,1H3,(H,18,19)
• InChIKey: WQZVOIRBROYEFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chloro-4-methoxyphenyl)-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 4-(3-chloro-4-methoxyphenyl)-2H-phthalazin-1-one
• Synonyms: 4-(3-chloro-4-methoxyphenyl)-1,2-dihydrophthalazin-1-one

Database IDs

• MDL Number: MFCD13462232
• PubChem SID: 164295485
• PubChem CID: 29011187

CALCULATED PROPERTIES

• Acid pKa: 11.011142
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.183112
• LogD (pH = 7.4): 3.183019
• Log P: 3.183113
• Molar Refractivity: 77.437 cm^3
• Polarizability: 28.986183 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.81

Product Information

• Purity: 95%