6-(2-butoxy-4-fluorophenyl)pyrazine-2-carboxylic acid

• ChemBase ID: 621260
• Molecular Formular: C15H15FN2O3
• Molecular Mass: 290.2896032
• Monoisotopic Mass: 290.10667057
• SMILES: n1c(C(=O)O)cncc1c1c(cc(cc1)F)OCCCC
• Canonical SMILES: CCCCOc1cc(F)ccc1c1cncc(n1)C(=O)O
• InChI: InChI=1S/C15H15FN2O3/c1-2-3-6-21-14-7-10(16)4-5-11(14)12-8-17-9-13(18-12)15(19)20/h4-5,7-9H,2-3,6H2,1H3,(H,19,20)
• InChIKey: GIMOUHJOTVPPCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-butoxy-4-fluorophenyl)pyrazine-2-carboxylic acid
• IUPAC Traditional name: 6-(2-butoxy-4-fluorophenyl)pyrazine-2-carboxylic acid
• Synonyms: 6-(2-butoxy-4-fluorophenyl)pyrazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4162395
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8510449
• LogD (pH = 7.4): -0.4754832
• Log P: 2.9233396
• Molar Refractivity: 73.9458 cm^3
• Polarizability: 29.54365 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.17
• LOG S: -3.17
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 6