2-[4-(6-methylpyridazin-3-yl)phenoxy]acetic acid

• ChemBase ID: 601787
• Molecular Formular: C13H12N2O3
• Molecular Mass: 244.24598
• Monoisotopic Mass: 244.08479225
• SMILES: n1nc(ccc1c1ccc(OCC(=O)O)cc1)C
• Canonical SMILES: OC(=O)COc1ccc(cc1)c1ccc(nn1)C
• InChI: InChI=1S/C13H12N2O3/c1-9-2-7-12(15-14-9)10-3-5-11(6-4-10)18-8-13(16)17/h2-7H,8H2,1H3,(H,16,17)
• InChIKey: PXAIPYURSVDKBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(6-methylpyridazin-3-yl)phenoxy]acetic acid
• IUPAC Traditional name: 4-(6-methylpyridazin-3-yl)phenoxyacetic acid
• Synonyms: [4-(6-methylpyridazin-3-yl)phenoxy]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6000504
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.81127316
• LogD (pH = 7.4): -2.1376538
• Log P: 0.7574472
• Molar Refractivity: 65.6679 cm^3
• Polarizability: 26.123154 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.62
• LOG S: -1.12
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 4