6-[3-(2-methylpropoxy)phenyl]pyrazine-2-carboxylic acid

• ChemBase ID: 582501
• Molecular Formular: C15H16N2O3
• Molecular Mass: 272.29914
• Monoisotopic Mass: 272.11609238
• SMILES: n1c(C(=O)O)cncc1c1cc(OCC(C)C)ccc1
• Canonical SMILES: CC(COc1cccc(c1)c1cncc(n1)C(=O)O)C
• InChI: InChI=1S/C15H16N2O3/c1-10(2)9-20-12-5-3-4-11(6-12)13-7-16-8-14(17-13)15(18)19/h3-8,10H,9H2,1-2H3,(H,18,19)
• InChIKey: MQNOZKVKDCJVLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(2-methylpropoxy)phenyl]pyrazine-2-carboxylic acid
• IUPAC Traditional name: 6-[3-(2-methylpropoxy)phenyl]pyrazine-2-carboxylic acid
• Synonyms: 6-(3-isobutoxyphenyl)pyrazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4205348
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.63218164
• LogD (pH = 7.4): -0.6968447
• Log P: 2.7010417
• Molar Refractivity: 73.6 cm^3
• Polarizability: 29.862988 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.11
• LOG S: -2.99
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 5