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

• ChemBase ID: 114056
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: n1(c(=O)cccn1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1ncccc1=O
• InChI: InChI=1S/C6H6N2O3/c9-5-2-1-3-7-8(5)4-6(10)11/h1-3H,4H2,(H,10,11)
• InChIKey: FGYLAVOPHWUTBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-oxo-1,6-dihydropyridazin-1-yl)acetic acid
• IUPAC Traditional name: (6-oxopyridazin-1-yl)acetic acid
• Synonyms: (6-oxopyridazin-1(6{H})-yl)acetic acid

Database IDs

• CAS Number: 95209-84-0
• MDL Number: MFCD03990569
• PubChem SID: 162099014
• PubChem CID: 1415536

CALCULATED PROPERTIES

• Acid pKa: 3.5071998
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8360653
• LogD (pH = 7.4): -4.224536
• Log P: -0.85131335
• Molar Refractivity: 36.9422 cm^3
• Polarizability: 13.418496 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.342

Product Information

• Purity: 95+%