5-amino-2,3-dimethyl-1,2,3,4-tetrahydrophthalazine-1,4-dione

• ChemBase ID: 56011
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: c1(=O)n(n(c(=O)c2c1c(N)ccc2)C)C
• Canonical SMILES: Nc1cccc2c1c(=O)n(n(c2=O)C)C
• InChI: InChI=1S/C10H11N3O2/c1-12-9(14)6-4-3-5-7(11)8(6)10(15)13(12)2/h3-5H,11H2,1-2H3
• InChIKey: NSFBHUKKNHLIMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2,3-dimethyl-1,2,3,4-tetrahydrophthalazine-1,4-dione
• IUPAC Traditional name: 5-amino-2,3-dimethylphthalazine-1,4-dione
• Synonyms: 5-Amino-2,3-dimethyl-2,3-dihydrophthalazine-1,4-dione

Database IDs

• CAS Number: 873967-42-1
• MDL Number: MFCD09064011
• PubChem SID: 162060774
• PubChem CID: 16763777

CALCULATED PROPERTIES

• Acid pKa: 19.121706
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.38372958
• LogD (pH = 7.4): 0.38379076
• Log P: 0.38379154
• Molar Refractivity: 57.1086 cm^3
• Polarizability: 20.139736 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false