2-ethoxy-5-(2-methylpyrimidin-4-yl)benzoic acid

• ChemBase ID: 313515
• Molecular Formular: C14H14N2O3
• Molecular Mass: 258.27256
• Monoisotopic Mass: 258.10044232
• SMILES: c1(cc(c2nc(ncc2)C)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)C
• InChI: InChI=1S/C14H14N2O3/c1-3-19-13-5-4-10(8-11(13)14(17)18)12-6-7-15-9(2)16-12/h4-8H,3H2,1-2H3,(H,17,18)
• InChIKey: CZCIPZMFTCQUBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-5-(2-methylpyrimidin-4-yl)benzoic acid
• IUPAC Traditional name: 2-ethoxy-5-(2-methylpyrimidin-4-yl)benzoic acid
• Synonyms: 2-ethoxy-5-(2-methylpyrimidin-4-yl)benzoic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 1.75
• LOG S: -2.58
• Polar Surface Area: 72.31 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 3.7501953
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.41825336
• LogD (pH = 7.4): -1.0603832
• Log P: 1.8380471
• Molar Refractivity: 70.5789 cm^3
• Polarizability: 27.932764 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 4