3-butyl-4-oxo-3,4-dihydrophthalazine-1-carbohydrazide

• ChemBase ID: 231821
• Molecular Formular: C13H16N4O2
• Molecular Mass: 260.29174
• Monoisotopic Mass: 260.12732577
• SMILES: c1(nn(c(=O)c2c1cccc2)CCCC)C(=O)NN
• Canonical SMILES: CCCCn1nc(C(=O)NN)c2c(c1=O)cccc2
• InChI: InChI=1S/C13H16N4O2/c1-2-3-8-17-13(19)10-7-5-4-6-9(10)11(16-17)12(18)15-14/h4-7H,2-3,8,14H2,1H3,(H,15,18)
• InChIKey: CQAUKYRXLRBHDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03982040
• PubChem SID: 164287731
• PubChem CID: 2366686

CALCULATED PROPERTIES

• Acid pKa: 11.815353
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2377558
• LogD (pH = 7.4): 1.2387571
• Log P: 1.238785
• Molar Refractivity: 72.8678 cm^3
• Polarizability: 26.846598 Å^3
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.816

Product Information

• Purity: 95%