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

• ChemBase ID: 18178
• Molecular Formular: C8H6N2O3S
• Molecular Mass: 210.20984
• Monoisotopic Mass: 210.00991306
• SMILES: n12c(ncc(c1=O)C(=O)O)sc(c2)C
• Canonical SMILES: Cc1cn2c(s1)ncc(c2=O)C(=O)O
• InChI: InChI=1S/C8H6N2O3S/c1-4-3-10-6(11)5(7(12)13)2-9-8(10)14-4/h2-3H,1H3,(H,12,13)
• InChIKey: UPPPMRSHTNROCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylic acid
• Synonyms: 2-Methyl-5-oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxylic acid; 2-Methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylic acid

Database IDs

• CAS Number: 32278-56-1
• MDL Number: MFCD06254723
• PubChem SID: 160981485
• PubChem CID: 918861

CALCULATED PROPERTIES

• Acid pKa: 3.5306275
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2089764
• LogD (pH = 7.4): -2.612776
• Log P: 0.75323457
• Molar Refractivity: 51.6153 cm^3
• Polarizability: 19.181044 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Partition Coefficient: -0.178
• Hydrophobicity(logP): 0.635

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%