2-{5-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetic acid

• ChemBase ID: 115231
• Molecular Formular: C8H8N2O3S
• Molecular Mass: 212.22572
• Monoisotopic Mass: 212.02556313
• SMILES: n12c(SCC1CC(=O)O)nccc2=O
• Canonical SMILES: OC(=O)CC1CSc2n1c(=O)ccn2
• InChI: InChI=1S/C8H8N2O3S/c11-6-1-2-9-8-10(6)5(4-14-8)3-7(12)13/h1-2,5H,3-4H2,(H,12,13)
• InChIKey: REVCKMPBXLGEJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetic acid
• IUPAC Traditional name: {5-oxo-2H,3H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetic acid
• Synonyms: (5-Oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetic acid

Database IDs

• MDL Number: MFCD11518875
• PubChem SID: 162099922
• PubChem CID: 44116703

CALCULATED PROPERTIES

• Acid pKa: 3.896539
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1769874
• LogD (pH = 7.4): -2.7833216
• Log P: 0.43206552
• Molar Refractivity: 50.8541 cm^3
• Polarizability: 19.431011 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.386

Product Information

• Purity: 95+%