2-(pyrimidin-2-yl)-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 266965
• Molecular Formular: C8H5N3O2S
• Molecular Mass: 207.2092
• Monoisotopic Mass: 207.01024742
• SMILES: c1(sc(nc1)c1ncccn1)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(s1)c1ncccn1
• InChI: InChI=1S/C8H5N3O2S/c12-8(13)5-4-11-7(14-5)6-9-2-1-3-10-6/h1-4H,(H,12,13)
• InChIKey: LRXDMOYYUDZFCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrimidin-2-yl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(pyrimidin-2-yl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(pyrimidin-2-yl)-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD12093747
• PubChem SID: 164322875
• PubChem CID: 43622195

CALCULATED PROPERTIES

• Acid pKa: 3.1778698
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1790907
• LogD (pH = 7.4): -2.3774164
• Log P: 1.1223259
• Molar Refractivity: 70.3475 cm^3
• Polarizability: 18.442305 Å^3
• Polar Surface Area: 75.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 0.547

Product Information

• Purity: 95%