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

• ChemBase ID: 115233
• Molecular Formular: C9H10N2O3S
• Molecular Mass: 226.2523
• Monoisotopic Mass: 226.04121319
• SMILES: n12c(nc(cc1=O)C)SCC2CC(=O)O
• Canonical SMILES: Cc1cc(=O)n2c(n1)SCC2CC(=O)O
• InChI: InChI=1S/C9H10N2O3S/c1-5-2-7(12)11-6(3-8(13)14)4-15-9(11)10-5/h2,6H,3-4H2,1H3,(H,13,14)
• InChIKey: IWXQNYLILCZMAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11518877
• PubChem SID: 162099893
• PubChem CID: 44116705

CALCULATED PROPERTIES

• Acid pKa: 4.005163
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.870397
• LogD (pH = 7.4): -2.5219686
• Log P: 0.6341382
• Molar Refractivity: 56.6732 cm^3
• Polarizability: 21.251102 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.09

Product Information

• Purity: 95+%