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

• ChemBase ID: 13641
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C10H8N2O3/c13-9(14)6-12-10(15)8-4-2-1-3-7(8)5-11-12/h1-5H,6H2,(H,13,14)
• InChIKey: GXRUGARSVAZFHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetic acid
• IUPAC Traditional name: (1-oxophthalazin-2-yl)acetic acid
• Synonyms: (1-oxo-2(1H)-phthalazinyl)acetic acid; (1-Oxo-1H-phthalazin-2-yl)-acetic acid; 2-(1-oxophthalazin-2(1H)-yl)acetic acid; (1-oxophthalazin-2(1{H})-yl)acetic acid; (1-oxophthalazin-2(1H)-yl)acetic acid

Database IDs

• CAS Number: 90689-39-7
• MDL Number: MFCD04035514
• PubChem SID: 160976948
• PubChem CID: 977525

CALCULATED PROPERTIES

• Acid pKa: 3.217529
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5692636
• LogD (pH = 7.4): -2.7507598
• Log P: 0.6915483
• Molar Refractivity: 53.1588 cm^3
• Polarizability: 19.262617 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.877
• Hydrophobicity(logP): -0.806

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%