2-amino-N-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-5-yl)acetamide hydrochloride

• ChemBase ID: 264284
• Molecular Formular: C10H11ClN4O3
• Molecular Mass: 270.67234
• Monoisotopic Mass: 270.05196791
• SMILES: c12c(=O)[nH][nH]c(=O)c2cccc1NC(=O)CN.Cl
• Canonical SMILES: NCC(=O)Nc1cccc2c1c(=O)[nH][nH]c2=O.Cl
• InChI: InChI=1S/C10H10N4O3.ClH/c11-4-7(15)12-6-3-1-2-5-8(6)10(17)14-13-9(5)16;/h1-3H,4,11H2,(H,12,15)(H,13,16)(H,14,17);1H
• InChIKey: HHUQYUOBQQYBMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-5-yl)acetamide hydrochloride
• IUPAC Traditional name: 2-amino-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)acetamide hydrochloride
• Synonyms: 2-amino-N-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-5-yl)acetamide hydrochloride

Database IDs

• MDL Number: MFCD13196301
• PubChem SID: 164320194
• PubChem CID: 45792537

CALCULATED PROPERTIES

• Acid pKa: 11.947485
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -3.2940795
• LogD (pH = 7.4): -1.5997889
• Log P: -0.9210541
• Molar Refractivity: 60.8375 cm^3
• Polarizability: 21.79156 Å^3
• Polar Surface Area: 113.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 285 - 287°C
• Hydrophobicity(logP): -1.134

Product Information

• Purity: 95%