2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 260087
• Molecular Formular: C9H7N3O2S
• Molecular Mass: 221.23578
• Monoisotopic Mass: 221.02589748
• SMILES: n1c(scc1CC(=O)O)c1ncccn1
• Canonical SMILES: OC(=O)Cc1csc(n1)c1ncccn1
• InChI: InChI=1S/C9H7N3O2S/c13-7(14)4-6-5-15-9(12-6)8-10-2-1-3-11-8/h1-3,5H,4H2,(H,13,14)
• InChIKey: PNRNCTDRICZVAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]acetic acid
• Synonyms: 2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]acetic acid

Database IDs

• MDL Number: MFCD12093745
• PubChem SID: 164315997
• PubChem CID: 43622193

CALCULATED PROPERTIES

• Acid pKa: 3.7894804
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3008849
• LogD (pH = 7.4): -1.8873751
• Log P: 1.4123302
• Molar Refractivity: 74.2428 cm^3
• Polarizability: 20.257132 Å^3
• Polar Surface Area: 75.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): -0.309

Product Information

• Purity: 95%