2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)acetic acid

• ChemBase ID: 59706
• Molecular Formular: C12H10N2O3
• Molecular Mass: 230.2194
• Monoisotopic Mass: 230.06914219
• SMILES: n1(nc(ccc1=O)c1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C12H10N2O3/c15-11-7-6-10(9-4-2-1-3-5-9)13-14(11)8-12(16)17/h1-7H,8H2,(H,16,17)
• InChIKey: LCGVBLNLPUJFQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)acetic acid
• IUPAC Traditional name: (6-oxo-3-phenylpyridazin-1-yl)acetic acid
• Synonyms: 2-(6-oxo-3-phenylpyridazin-1(6H)-yl)acetic acid; 2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)acetic acid; (6-Oxo-3-phenylpyridazin-1(6H)-yl)acetic acid

Database IDs

• MDL Number: MFCD03830341
• PubChem SID: 162064469
• PubChem CID: 774033

CALCULATED PROPERTIES

• Acid pKa: 3.6393864
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7958069
• LogD (pH = 7.4): -2.2673445
• Log P: 1.0615419
• Molar Refractivity: 61.6847 cm^3
• Polarizability: 22.877037 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237 - 239°C
• Partition Coefficient: 1.579
• Hydrophobicity(logP): -0.092

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%