4-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)butanoic acid

• ChemBase ID: 114504
• Molecular Formular: C14H14N2O3
• Molecular Mass: 258.27256
• Monoisotopic Mass: 258.10044232
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C14H14N2O3/c17-13-9-8-12(11-5-2-1-3-6-11)15-16(13)10-4-7-14(18)19/h1-3,5-6,8-9H,4,7,10H2,(H,18,19)
• InChIKey: USMHCCDTCVHAJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)butanoic acid
• IUPAC Traditional name: 4-(6-oxo-3-phenylpyridazin-1-yl)butanoic acid
• Synonyms: 4-(6-oxo-3-phenylpyridazin-1(6H)-yl)butanoic acid

Database IDs

• MDL Number: MFCD21091671
• PubChem SID: 162099535
• PubChem CID: 52903553

CALCULATED PROPERTIES

• Acid pKa: 4.0871897
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.16124019
• LogD (pH = 7.4): -1.5197328
• Log P: 1.5872159
• Molar Refractivity: 71.1391 cm^3
• Polarizability: 26.543955 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.109

Product Information

• Purity: 95%