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

• ChemBase ID: 31076
• Molecular Formular: C8H6N2O3S
• Molecular Mass: 210.20984
• Monoisotopic Mass: 210.00991306
• SMILES: n12c(=O)c(cnc1scc2C)C(=O)O
• Canonical SMILES: Cc1csc2n1c(=O)c(cn2)C(=O)O
• InChI: InChI=1S/C8H6N2O3S/c1-4-3-14-8-9-2-5(7(12)13)6(11)10(4)8/h2-3H,1H3,(H,12,13)
• InChIKey: SLUJXUKOGZUFLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 79932-64-2
• MDL Number: MFCD03011581
• PubChem SID: 160994383
• PubChem CID: 6484551

CALCULATED PROPERTIES

• Acid pKa: 3.5328047
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2835855
• LogD (pH = 7.4): -2.688797
• Log P: 0.6765296
• Molar Refractivity: 51.7087 cm^3
• Polarizability: 19.180351 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Partition Coefficient: -0.178
• Hydrophobicity(logP): 0.635

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%