3-(3-chloro-4-methylphenyl)-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid

• ChemBase ID: 258748
• Molecular Formular: C16H11ClN2O3
• Molecular Mass: 314.72314
• Monoisotopic Mass: 314.0458199
• SMILES: n1(nc(c2c(c1=O)cccc2)C(=O)O)c1cc(c(cc1)C)Cl
• Canonical SMILES: OC(=O)c1nn(c2ccc(c(c2)Cl)C)c(=O)c2c1cccc2
• InChI: InChI=1S/C16H11ClN2O3/c1-9-6-7-10(8-13(9)17)19-15(20)12-5-3-2-4-11(12)14(18-19)16(21)22/h2-8H,1H3,(H,21,22)
• InChIKey: QKDNCATVKRTYHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-4-methylphenyl)-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid
• IUPAC Traditional name: 3-(3-chloro-4-methylphenyl)-4-oxophthalazine-1-carboxylic acid
• Synonyms: 3-(3-chloro-4-methylphenyl)-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid

Database IDs

• MDL Number: MFCD09048651
• PubChem SID: 164314658
• PubChem CID: 16776203

CALCULATED PROPERTIES

• Acid pKa: 2.3968508
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.82844466
• LogD (pH = 7.4): 0.27860874
• Log P: 3.7937288
• Molar Refractivity: 82.3115 cm^3
• Polarizability: 30.780796 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 3.4

Product Information

• Purity: 95%