2-[5-oxo-7-(propan-2-yl)-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid

• ChemBase ID: 115518
• Molecular Formular: C11H14N2O3S
• Molecular Mass: 254.30546
• Monoisotopic Mass: 254.07251332
• SMILES: c12n(c(=O)cc(n1)C(C)C)C(CC(=O)O)CS2
• Canonical SMILES: CC(c1nc2SCC(n2c(=O)c1)CC(=O)O)C
• InChI: InChI=1S/C11H14N2O3S/c1-6(2)8-4-9(14)13-7(3-10(15)16)5-17-11(13)12-8/h4,6-7H,3,5H2,1-2H3,(H,15,16)
• InChIKey: ZIMRRHZATDVWON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986597
• PubChem SID: 162101419
• PubChem CID: 44116732

CALCULATED PROPERTIES

• Acid pKa: 4.184877
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.18861765
• LogD (pH = 7.4): -1.5220609
• Log P: 1.5216334
• Molar Refractivity: 65.6688 cm^3
• Polarizability: 24.900822 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.755

Product Information

• Purity: 95+%