6-[methyl(propyl)amino]-1,2,3,4-tetrahydrophthalazine-1,4-dione

• ChemBase ID: 38093
• Molecular Formular: C12H15N3O2
• Molecular Mass: 233.2664
• Monoisotopic Mass: 233.11642674
• SMILES: c1(ccc2c(c1)c(=O)[nH][nH]c2=O)N(C)CCC
• Canonical SMILES: CCCN(c1ccc2c(c1)c(=O)[nH][nH]c2=O)C
• InChI: InChI=1S/C12H15N3O2/c1-3-6-15(2)8-4-5-9-10(7-8)12(17)14-13-11(9)16/h4-5,7H,3,6H2,1-2H3,(H,13,16)(H,14,17)
• InChIKey: JFTGAHLQNCVTAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[methyl(propyl)amino]-1,2,3,4-tetrahydrophthalazine-1,4-dione
• IUPAC Traditional name: 6-[methyl(propyl)amino]-2,3-dihydrophthalazine-1,4-dione
• Synonyms: 6-[Methyl(propyl)amino]-2,3-dihydrophthalazine-1,4-dione

Database IDs

• MDL Number: MFCD12028425
• PubChem SID: 161001400
• PubChem CID: 25220819

CALCULATED PROPERTIES

• Acid pKa: 13.708776
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1016166
• LogD (pH = 7.4): 1.1027253
• Log P: 1.1027396
• Molar Refractivity: 66.316 cm^3
• Polarizability: 23.797924 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false