2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 796770
• Molecular Formular: C9H7ClN4O2S
• Molecular Mass: 270.69548
• Monoisotopic Mass: 269.99782416
• SMILES: s1c(ncc1C(=O)O)Nc1cc(nc(n1)C)Cl
• Canonical SMILES: Clc1cc(nc(n1)C)Nc1ncc(s1)C(=O)O
• InChI: InChI=1S/C9H7ClN4O2S/c1-4-12-6(10)2-7(13-4)14-9-11-3-5(17-9)8(15)16/h2-3H,1H3,(H,15,16)(H,11,12,13,14)
• InChIKey: LEPDNDFKYFKQNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-((6-Chloro-2-MethylpyriMidin-4-yl)aMino)thiazole-5-carboxylic acid

Database IDs

• CAS Number: 1251716-89-8

CALCULATED PROPERTIES

• Acid pKa: 4.043455
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8716421
• LogD (pH = 7.4): -0.81101483
• Log P: 2.1900012
• Molar Refractivity: 63.7345 cm^3
• Polarizability: 23.341623 Å^3
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%