2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)acetic acid

• ChemBase ID: 25273
• Molecular Formular: C6H6N2O4
• Molecular Mass: 170.12284
• Monoisotopic Mass: 170.03275668
• SMILES: c1(c(=O)[nH][nH]c(=O)c1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1cc(=O)[nH][nH]c1=O
• InChI: InChI=1S/C6H6N2O4/c9-4-1-3(2-5(10)11)6(12)8-7-4/h1H,2H2,(H,7,9)(H,8,12)(H,10,11)
• InChIKey: MIXPCRZDRIRXJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)acetic acid
• IUPAC Traditional name: (3,6-dioxo-1,2-dihydropyridazin-4-yl)acetic acid
• Synonyms: (3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)acetic acid; (3,6-Dioxo-1,2,3,6-tetrahydropyridazin-4-yl)-acetic acid

Database IDs

• CAS Number: 121073-74-3
• MDL Number: MFCD00297121; MFCD20502450
• PubChem SID: 160988580
• PubChem CID: 254428

CALCULATED PROPERTIES

• Acid pKa: 3.7787771
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.4138494
• LogD (pH = 7.4): -4.965452
• Log P: -1.6940832
• Molar Refractivity: 37.2749 cm^3
• Polarizability: 14.009688 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false