4-oxo-3-propyl-3,4-dihydrophthalazine-1-carboxylic acid

• ChemBase ID: 230859
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: c1(nn(c(=O)c2c1cccc2)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(C(=O)O)c2c(c1=O)cccc2
• InChI: InChI=1S/C12H12N2O3/c1-2-7-14-11(15)9-6-4-3-5-8(9)10(13-14)12(16)17/h3-6H,2,7H2,1H3,(H,16,17)
• InChIKey: CUMOZGCBOOCTCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-3-propyl-3,4-dihydrophthalazine-1-carboxylic acid
• IUPAC Traditional name: 4-oxo-3-propylphthalazine-1-carboxylic acid
• Synonyms: 4-Oxo-3-propyl-3,4-dihydro-phthalazine-1-carboxylic acid

Database IDs

• MDL Number: MFCD03964643
• PubChem SID: 164286769
• PubChem CID: 2384476

CALCULATED PROPERTIES

• Acid pKa: 2.6762347
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.84871536
• LogD (pH = 7.4): -1.6049283
• Log P: 1.8976346
• Molar Refractivity: 61.9605 cm^3
• Polarizability: 22.908371 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.745

Product Information

• Purity: 95%