5-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylic acid

• ChemBase ID: 85965
• Molecular Formular: C7H6N2O3S
• Molecular Mass: 198.19914
• Monoisotopic Mass: 198.00991306
• SMILES: n12c(=O)c(cnc1SCC2)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2n(c1=O)CCS2
• InChI: InChI=1S/C7H6N2O3S/c10-5-4(6(11)12)3-8-7-9(5)1-2-13-7/h3H,1-2H2,(H,11,12)
• InChIKey: LNTBEMJFYFIVCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 5-oxo-2H,3H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylic acid
• Synonyms: 5-Oxo-2,3-dihydro-5H-pyrimido[2,1-b][1,3]thiazole-6-carboxylic acid; 5-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylic acid

Database IDs

• CAS Number: 32084-55-2
• MDL Number: MFCD00085018
• PubChem SID: 162073081
• PubChem CID: 1807101

CALCULATED PROPERTIES

• Acid pKa: 3.4731102
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7729664
• LogD (pH = 7.4): -3.1386979
• Log P: 0.24454547
• Molar Refractivity: 46.4742 cm^3
• Polarizability: 17.615181 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235-238°C
• Hydrophobicity(logP): -0.375

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 97%