6-(dimethylcarbamoyl)-2-methylpyridine-3-carboxylic acid

• ChemBase ID: 270703
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: c1(c(nc(C(=O)N(C)C)cc1)C)C(=O)O
• Canonical SMILES: CN(C(=O)c1ccc(c(n1)C)C(=O)O)C
• InChI: InChI=1S/C10H12N2O3/c1-6-7(10(14)15)4-5-8(11-6)9(13)12(2)3/h4-5H,1-3H3,(H,14,15)
• InChIKey: WVYZCKAGHTXNKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(dimethylcarbamoyl)-2-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(dimethylcarbamoyl)-2-methylpyridine-3-carboxylic acid
• Synonyms: 6-(dimethylcarbamoyl)-2-methylpyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD12173513
• PubChem SID: 164326613
• PubChem CID: 43453225

CALCULATED PROPERTIES

• Acid pKa: 3.5175269
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7479945
• LogD (pH = 7.4): -3.1421955
• Log P: 0.22836922
• Molar Refractivity: 54.2486 cm^3
• Polarizability: 20.120214 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): -0.239

Product Information

• Purity: 95%