3-ethyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase ID: 231819
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: c1(nn(c(=O)c2c1cccc2)CC)C(=O)N
• Canonical SMILES: CCn1nc(C(=O)N)c2c(c1=O)cccc2
• InChI: InChI=1S/C11H11N3O2/c1-2-14-11(16)8-6-4-3-5-7(8)9(13-14)10(12)15/h3-6H,2H2,1H3,(H2,12,15)
• InChIKey: RACANTUOSGCCHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC Traditional name: 3-ethyl-4-oxophthalazine-1-carboxamide
• Synonyms: 3-Ethyl-4-oxo-3,4-dihydro-phthalazine-1-carboxylic acid amide

Database IDs

• CAS Number: 16015-57-9
• MDL Number: MFCD03982041
• PubChem SID: 164287729
• PubChem CID: 2366687

CALCULATED PROPERTIES

• Acid pKa: 14.846907
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.56816965
• LogD (pH = 7.4): 0.56816965
• Log P: 0.56816965
• Molar Refractivity: 59.2587 cm^3
• Polarizability: 21.747387 Å^3
• Polar Surface Area: 75.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.224

Product Information

• Purity: 95%