3-[3-(furan-2-yl)-6-oxo-1,6-dihydropyridazin-1-yl]propanoic acid

• ChemBase ID: 114517
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: n1n(c(=O)ccc1c1occc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1nc(ccc1=O)c1ccco1
• InChI: InChI=1S/C11H10N2O4/c14-10-4-3-8(9-2-1-7-17-9)12-13(10)6-5-11(15)16/h1-4,7H,5-6H2,(H,15,16)
• InChIKey: NFIJPSQGZGIBHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(furan-2-yl)-6-oxo-1,6-dihydropyridazin-1-yl]propanoic acid
• IUPAC Traditional name: 3-[3-(furan-2-yl)-6-oxopyridazin-1-yl]propanoic acid
• Synonyms: 3-[3-(2-furyl)-6-oxopyridazin-1(6H)-yl]propanoic acid

Database IDs

• MDL Number: MFCD21091683
• PubChem SID: 162099596
• PubChem CID: 52903577

CALCULATED PROPERTIES

• Acid pKa: 4.151684
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0057129
• LogD (pH = 7.4): -2.706941
• Log P: 0.35880134
• Molar Refractivity: 58.775 cm^3
• Polarizability: 21.682734 Å^3
• Polar Surface Area: 83.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.032

Product Information

• Purity: 95%