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

• ChemBase ID: 114518
• Molecular Formular: C13H12N2O3
• Molecular Mass: 244.24598
• Monoisotopic Mass: 244.08479225
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C13H12N2O3/c16-12-7-6-11(10-4-2-1-3-5-10)14-15(12)9-8-13(17)18/h1-7H,8-9H2,(H,17,18)
• InChIKey: NZUXPNSGLKNCQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04119863
• PubChem SID: 162101127
• PubChem CID: 4086163

CALCULATED PROPERTIES

• Acid pKa: 4.097522
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.11755432
• LogD (pH = 7.4): -1.8019412
• Log P: 1.2985547
• Molar Refractivity: 66.3841 cm^3
• Polarizability: 24.70965 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.667

Product Information

• Purity: 95%