2-(pyrimidin-2-yl)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 260085
• Molecular Formular: C8H5N3O2S
• Molecular Mass: 207.2092
• Monoisotopic Mass: 207.01024742
• SMILES: c1(nc(sc1)c1ncccn1)C(=O)O
• Canonical SMILES: OC(=O)c1csc(n1)c1ncccn1
• InChI: InChI=1S/C8H5N3O2S/c12-8(13)5-4-14-7(11-5)6-9-2-1-3-10-6/h1-4H,(H,12,13)
• InChIKey: JLEFSHGKRSIMSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrimidin-2-yl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(pyrimidin-2-yl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(2-pyrimidinyl)-1,3-thiazole-4-carboxylic acid; 2-(pyrimidin-2-yl)-1,3-thiazole-4-carboxylic acid

Database IDs

• CAS Number: 1014631-26-5
• MDL Number: MFCD12093744
• PubChem SID: 164315995
• PubChem CID: 37134683

CALCULATED PROPERTIES

• Acid pKa: 3.163287
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9793323
• LogD (pH = 7.4): -2.166625
• Log P: 1.3358424
• Molar Refractivity: 70.1914 cm^3
• Polarizability: 18.437408 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): 0.967

Product Information

• Purity: 95%