4-(ethylamino)-1,2-dihydrophthalazin-1-one

• ChemBase ID: 276249
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: n1[nH]c(=O)c2c(c1NCC)cccc2
• Canonical SMILES: CCNc1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C10H11N3O/c1-2-11-9-7-5-3-4-6-8(7)10(14)13-12-9/h3-6H,2H2,1H3,(H,11,12)(H,13,14)
• InChIKey: KHQOMSOBPSQKHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(ethylamino)-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 4-(ethylamino)-2H-phthalazin-1-one
• Synonyms: 4-(ethylamino)-1,2-dihydrophthalazin-1-one

Database IDs

• MDL Number: MFCD19382099
• PubChem SID: 164332159
• PubChem CID: 12468472

CALCULATED PROPERTIES

• Acid pKa: 10.968282
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8193628
• LogD (pH = 7.4): 0.81950384
• Log P: 0.8196109
• Molar Refractivity: 54.3172 cm^3
• Polarizability: 19.810043 Å^3
• Polar Surface Area: 53.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.66

Product Information

• Purity: 95%