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

• ChemBase ID: 230869
• Molecular Formular: C15H18N2O3
• Molecular Mass: 274.31502
• Monoisotopic Mass: 274.13174245
• SMILES: c1(nn(c(=O)c2c1cccc2)CCCCCC)C(=O)O
• Canonical SMILES: CCCCCCn1nc(C(=O)O)c2c(c1=O)cccc2
• InChI: InChI=1S/C15H18N2O3/c1-2-3-4-7-10-17-14(18)12-9-6-5-8-11(12)13(16-17)15(19)20/h5-6,8-9H,2-4,7,10H2,1H3,(H,19,20)
• InChIKey: JTIKTZBSXWRFHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hexyl-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid
• IUPAC Traditional name: 3-hexyl-4-oxophthalazine-1-carboxylic acid
• Synonyms: 3-Hexyl-4-oxo-3,4-dihydro-phthalazine-1-carboxylic acid

Database IDs

• MDL Number: MFCD03950772
• PubChem SID: 164286779
• PubChem CID: 2396443

CALCULATED PROPERTIES

• Acid pKa: 2.7693102
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5639037
• LogD (pH = 7.4): -0.2650313
• Log P: 3.2313406
• Molar Refractivity: 75.7635 cm^3
• Polarizability: 28.404871 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 3.332

Product Information

• Purity: 95%