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

• ChemBase ID: 230843
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: c1(nn(c(=O)c2c1cccc2)CCCC)C(=O)O
• Canonical SMILES: CCCCn1nc(C(=O)O)c2c(c1=O)cccc2
• InChI: InChI=1S/C13H14N2O3/c1-2-3-8-15-12(16)10-7-5-4-6-9(10)11(14-15)13(17)18/h4-7H,2-3,8H2,1H3,(H,17,18)
• InChIKey: OWSDLAPHEMKEAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03950773
• PubChem SID: 164286753
• PubChem CID: 2396446

CALCULATED PROPERTIES

• Acid pKa: 2.774416
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3208342
• LogD (pH = 7.4): -1.153792
• Log P: 2.3422034
• Molar Refractivity: 66.5615 cm^3
• Polarizability: 24.738707 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.274

Product Information

• Purity: 95%