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

• ChemBase ID: 38090
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: c1(ccc2c(c1)c(=O)[nH][nH]c2=O)N(C)C
• Canonical SMILES: CN(c1ccc2c(c1)c(=O)[nH][nH]c2=O)C
• InChI: InChI=1S/C10H11N3O2/c1-13(2)6-3-4-7-8(5-6)10(15)12-11-9(7)14/h3-5H,1-2H3,(H,11,14)(H,12,15)
• InChIKey: YUHXSGIOAZZWRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02220921
• PubChem SID: 161001397
• PubChem CID: 737734

CALCULATED PROPERTIES

• Acid pKa: 13.712776
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.22314186
• LogD (pH = 7.4): 0.22340567
• Log P: 0.22340922
• Molar Refractivity: 57.0434 cm^3
• Polarizability: 20.137028 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false