5,6-dimethylpyridine-2-carboxylic acid

• ChemBase ID: 802711
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: n1c(ccc(c1C)C)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(c(n1)C)C
• InChI: InChI=1S/C8H9NO2/c1-5-3-4-7(8(10)11)9-6(5)2/h3-4H,1-2H3,(H,10,11)
• InChIKey: QEFFZWNEMCFCAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethylpyridine-2-carboxylic acid
• IUPAC Traditional name: 5,6-dimethylpyridine-2-carboxylic acid
• Synonyms: 5,6-DIMETHYLPYRIDINE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 83282-49-9

CALCULATED PROPERTIES

• Acid pKa: 1.1575398
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.66355073
• LogD (pH = 7.4): -1.3676786
• Log P: -0.63650423
• Molar Refractivity: 40.418 cm^3
• Polarizability: 15.311525 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%