2-[2,4-dimethyl-6-(pyridin-4-yl)phenoxy]acetic acid

• ChemBase ID: 322431
• Molecular Formular: C15H15NO3
• Molecular Mass: 257.2845
• Monoisotopic Mass: 257.10519335
• SMILES: c1(c(cc(cc1C)C)c1ccncc1)OCC(=O)O
• Canonical SMILES: OC(=O)COc1c(C)cc(cc1c1ccncc1)C
• InChI: InChI=1S/C15H15NO3/c1-10-7-11(2)15(19-9-14(17)18)13(8-10)12-3-5-16-6-4-12/h3-8H,9H2,1-2H3,(H,17,18)
• InChIKey: MZEVERVCTQIHQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,4-dimethyl-6-(pyridin-4-yl)phenoxy]acetic acid
• IUPAC Traditional name: 2,4-dimethyl-6-(pyridin-4-yl)phenoxyacetic acid
• Synonyms: [2,4-dimethyl-6-(4-pyridinyl)phenoxy]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8370042
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2321434
• LogD (pH = 7.4): -0.38293886
• Log P: 1.9099923
• Molar Refractivity: 71.6675 cm^3
• Polarizability: 28.775238 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.28
• LOG S: -2.63
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4