2-{6-methyl-5-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetic acid

• ChemBase ID: 115232
• Molecular Formular: C9H10N2O3S
• Molecular Mass: 226.2523
• Monoisotopic Mass: 226.04121319
• SMILES: n12c(ncc(c1=O)C)SCC2CC(=O)O
• Canonical SMILES: Cc1cnc2n(c1=O)C(CC(=O)O)CS2
• InChI: InChI=1S/C9H10N2O3S/c1-5-3-10-9-11(8(5)14)6(4-15-9)2-7(12)13/h3,6H,2,4H2,1H3,(H,12,13)
• InChIKey: CPMKBELWEKYDGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6-methyl-5-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetic acid
• IUPAC Traditional name: {6-methyl-5-oxo-2H,3H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetic acid
• Synonyms: (6-Methyl-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetic acid

Database IDs

• MDL Number: MFCD11518876
• PubChem SID: 162100296
• PubChem CID: 44116704

CALCULATED PROPERTIES

• Acid pKa: 4.005372
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6767229
• LogD (pH = 7.4): -2.3283727
• Log P: 0.827616
• Molar Refractivity: 55.2112 cm^3
• Polarizability: 21.251036 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.091

Product Information

• Purity: 95+%