2-{6,7-dimethyl-5-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetic acid

• ChemBase ID: 115234
• Molecular Formular: C10H12N2O3S
• Molecular Mass: 240.27888
• Monoisotopic Mass: 240.05686325
• SMILES: n12c(nc(c(c1=O)C)C)SCC2CC(=O)O
• Canonical SMILES: Cc1c(C)nc2n(c1=O)C(CC(=O)O)CS2
• InChI: InChI=1S/C10H12N2O3S/c1-5-6(2)11-10-12(9(5)15)7(4-16-10)3-8(13)14/h7H,3-4H2,1-2H3,(H,13,14)
• InChIKey: VETNCOCDGBDTEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6,7-dimethyl-5-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetic acid
• IUPAC Traditional name: {6,7-dimethyl-5-oxo-2H,3H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetic acid
• Synonyms: (6,7-Dimethyl-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetic acid

Database IDs

• MDL Number: MFCD11986422
• PubChem SID: 162101247
• PubChem CID: 44116706

CALCULATED PROPERTIES

• Acid pKa: 4.1005564
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3835295
• LogD (pH = 7.4): -2.0689046
• Log P: 1.0296887
• Molar Refractivity: 61.0303 cm^3
• Polarizability: 23.074562 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.167

Product Information

• Purity: 95+%