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

• ChemBase ID: 247081
• Molecular Formular: C9H8N2O3S
• Molecular Mass: 224.23642
• Monoisotopic Mass: 224.02556313
• SMILES: n12c(sc(c2C)C)ncc(c1=O)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2n(c1=O)c(C)c(s2)C
• InChI: InChI=1S/C9H8N2O3S/c1-4-5(2)15-9-10-3-6(8(13)14)7(12)11(4)9/h3H,1-2H3,(H,13,14)
• InChIKey: NTILPFUDSBFNQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 79932-56-2
• MDL Number: MFCD08753752
• PubChem SID: 164302991
• PubChem CID: 13253376

CALCULATED PROPERTIES

• Acid pKa: 3.6428332
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.603872
• LogD (pH = 7.4): -2.530706
• Log P: 0.95530725
• Molar Refractivity: 57.4344 cm^3
• Polarizability: 21.002579 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.084

Product Information

• Purity: 95%