2-(5,6-dimethylpyridin-2-yl)acetic acid

• ChemBase ID: 800567
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(C(=O)O)c1nc(c(cc1)C)C
• Canonical SMILES: Cc1nc(CC(=O)O)ccc1C
• InChI: InChI=1S/C9H11NO2/c1-6-3-4-8(5-9(11)12)10-7(6)2/h3-4H,5H2,1-2H3,(H,11,12)
• InChIKey: MELFZVIGNUBSRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5,6-dimethylpyridin-2-yl)acetic acid
• IUPAC Traditional name: (5,6-dimethylpyridin-2-yl)acetic acid
• Synonyms: (5,6-DIMETHYLPYRIDIN-2-YL)ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.8055632
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.29625493
• LogD (pH = 7.4): -1.5849103
• Log P: -0.19317523
• Molar Refractivity: 44.4694 cm^3
• Polarizability: 17.162003 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%