2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetic acid

• ChemBase ID: 13816
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: n1c(c2c(c(=O)[nH]1)cccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cc1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C10H8N2O3/c13-9(14)5-8-6-3-1-2-4-7(6)10(15)12-11-8/h1-4H,5H2,(H,12,15)(H,13,14)
• InChIKey: ZEDQLIHBPGNGEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetic acid
• IUPAC Traditional name: (4-oxo-3H-phthalazin-1-yl)acetic acid
• Synonyms: 2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetic acid; (4-Oxo-3,4-dihydrophthalazin-1-yl)acetic acid; 4-(Carboxymethyl)phthalazin-1(2H)-one; (3,4-Dihydro-4-oxophthalazin-1-yl)acetic acid; (4-Oxo-3,4-dihydro-phthalazin-1-yl)-acetic acid

Database IDs

• CAS Number: 25947-11-9
• MDL Number: MFCD00085017
• PubChem SID: 160977123
• PubChem CID: 348621

CALCULATED PROPERTIES

• Acid pKa: 3.5719826
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1951134
• LogD (pH = 7.4): -2.6254306
• Log P: 0.72726256
• Molar Refractivity: 52.3404 cm^3
• Polarizability: 19.261562 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C; 172-174°C
• Partition Coefficient: 1.065
• Hydrophobicity(logP): 0.017

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%