6-(dimethylcarbamoyl)pyridine-2-carboxylic acid

• ChemBase ID: 237789
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: n1c(C(=O)N(C)C)cccc1C(=O)O
• Canonical SMILES: CN(C(=O)c1cccc(n1)C(=O)O)C
• InChI: InChI=1S/C9H10N2O3/c1-11(2)8(12)6-4-3-5-7(10-6)9(13)14/h3-5H,1-2H3,(H,13,14)
• InChIKey: CEMRUUXIKYWBGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(dimethylcarbamoyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(dimethylcarbamoyl)pyridine-2-carboxylic acid
• Synonyms: 6-(dimethylcarbamoyl)pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD12137846
• PubChem SID: 164293699
• PubChem CID: 43558444

CALCULATED PROPERTIES

• Acid pKa: 3.5881114
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4271859
• LogD (pH = 7.4): -2.865427
• Log P: 0.48284936
• Molar Refractivity: 49.2851 cm^3
• Polarizability: 18.372885 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.238

Product Information

• Purity: 95%