2-[(6-methylpyridin-2-yl)amino]-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 115890
• Molecular Formular: C10H9N3O2S
• Molecular Mass: 235.26236
• Monoisotopic Mass: 235.04154754
• SMILES: c1(nc(Nc2nc(ccc2)C)sc1)C(=O)O
• Canonical SMILES: Cc1cccc(n1)Nc1scc(n1)C(=O)O
• InChI: InChI=1S/C10H9N3O2S/c1-6-3-2-4-8(11-6)13-10-12-7(5-16-10)9(14)15/h2-5H,1H3,(H,14,15)(H,11,12,13)
• InChIKey: JKIGWKNHNXUPOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-methylpyridin-2-yl)amino]-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-[(6-methylpyridin-2-yl)amino]-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-[(6-methylpyridin-2-yl)amino]-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD21091742
• PubChem SID: 162100923
• PubChem CID: 52903586

CALCULATED PROPERTIES

• Acid pKa: 3.9087093
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4825753
• LogD (pH = 7.4): -0.83299655
• Log P: 0.6180484
• Molar Refractivity: 58.8582 cm^3
• Polarizability: 22.13844 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.291

Product Information

• Purity: 95%