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

• ChemBase ID: 113713
• Molecular Formular: C7H8N2O4
• Molecular Mass: 184.14942
• Monoisotopic Mass: 184.04840675
• SMILES: n1([nH]c(=O)ccc1=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C7H8N2O4/c10-5-1-2-6(11)9(8-5)4-3-7(12)13/h1-2H,3-4H2,(H,8,10)(H,12,13)
• InChIKey: PJMGVDKZHXIURV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)propanoic acid
• IUPAC Traditional name: 3-(3,6-dioxo-2H-pyridazin-1-yl)propanoic acid
• Synonyms: 3-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)propanoic acid; 3-(3,6-Dioxo-3,6-dihydro-2H-pyridazin-1-yl)-propionic acid

Database IDs

• CAS Number: 4572-79-6
• MDL Number: MFCD04113983; MFCD05884966
• PubChem SID: 162098992
• PubChem CID: 543990

CALCULATED PROPERTIES

• Acid pKa: 3.9683073
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.815225
• LogD (pH = 7.4): -4.4526057
• Log P: -1.2752885
• Molar Refractivity: 42.3321 cm^3
• Polarizability: 15.808021 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Partition Coefficient: -1.045
• Hydrophobicity(logP): -0.12

Product Information

• Purity: 95%; 95+%