2-(4-carbamoyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetic acid

• ChemBase ID: 245443
• Molecular Formular: C11H9N3O4
• Molecular Mass: 247.20686
• Monoisotopic Mass: 247.05930578
• SMILES: n1(nc(c2c(c1=O)cccc2)C(=O)N)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(C(=O)N)c2c(c1=O)cccc2
• InChI: InChI=1S/C11H9N3O4/c12-10(17)9-6-3-1-2-4-7(6)11(18)14(13-9)5-8(15)16/h1-4H,5H2,(H2,12,17)(H,15,16)
• InChIKey: GRDZGLIHJSPUIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-carbamoyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetic acid
• IUPAC Traditional name: (4-carbamoyl-1-oxophthalazin-2-yl)acetic acid
• Synonyms: [4-(aminocarbonyl)-1-oxophthalazin-2(1H)-yl]acetic acid

Database IDs

• MDL Number: MFCD06655293
• PubChem SID: 164301353
• PubChem CID: 2526685

CALCULATED PROPERTIES

• Acid pKa: 3.1185129
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6641066
• LogD (pH = 7.4): -3.7693684
• Log P: -0.310655
• Molar Refractivity: 60.5947 cm^3
• Polarizability: 22.39099 Å^3
• Polar Surface Area: 113.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): -1.722

Product Information

• Purity: 95%