6-(propylamino)-1,2,3,4-tetrahydrophthalazine-1,4-dione

• ChemBase ID: 38092
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: c1(ccc2c(c1)c(=O)[nH][nH]c2=O)NCCC
• Canonical SMILES: CCCNc1ccc2c(c1)c(=O)[nH][nH]c2=O
• InChI: InChI=1S/C11H13N3O2/c1-2-5-12-7-3-4-8-9(6-7)11(16)14-13-10(8)15/h3-4,6,12H,2,5H2,1H3,(H,13,15)(H,14,16)
• InChIKey: PGQOPOZRKLAWGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(propylamino)-1,2,3,4-tetrahydrophthalazine-1,4-dione
• IUPAC Traditional name: 6-(propylamino)-2,3-dihydrophthalazine-1,4-dione
• Synonyms: 6-(Propylamino)-2,3-dihydrophthalazine-1,4-dione

Database IDs

• MDL Number: MFCD11705321
• PubChem SID: 161001399
• PubChem CID: 25220818

CALCULATED PROPERTIES

• Acid pKa: 13.726487
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.46545252
• LogD (pH = 7.4): 0.46744815
• Log P: 0.46747383
• Molar Refractivity: 62.0812 cm^3
• Polarizability: 21.966946 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false