6-[(propan-2-yl)amino]-1,2,3,4-tetrahydrophthalazine-1,4-dione

• ChemBase ID: 38094
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: c1(ccc2c(c1)c(=O)[nH][nH]c2=O)NC(C)C
• Canonical SMILES: CC(Nc1ccc2c(c1)c(=O)[nH][nH]c2=O)C
• InChI: InChI=1S/C11H13N3O2/c1-6(2)12-7-3-4-8-9(5-7)11(16)14-13-10(8)15/h3-6,12H,1-2H3,(H,13,15)(H,14,16)
• InChIKey: XSPKXSWVASUVIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(propan-2-yl)amino]-1,2,3,4-tetrahydrophthalazine-1,4-dione
• IUPAC Traditional name: 6-(isopropylamino)-2,3-dihydrophthalazine-1,4-dione
• Synonyms: 6-(Isopropylamino)-2,3-dihydrophthalazine-1,4-dione

Database IDs

• MDL Number: MFCD12028426
• PubChem SID: 161001401
• PubChem CID: 25220820

CALCULATED PROPERTIES

• Acid pKa: 13.723154
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.3591109
• LogD (pH = 7.4): 0.3614958
• Log P: 0.36152646
• Molar Refractivity: 61.976 cm^3
• Polarizability: 21.966827 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false