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

• ChemBase ID: 118133
• Molecular Formular: C11H14N2O3S
• Molecular Mass: 254.30546
• Monoisotopic Mass: 254.07251332
• SMILES: n12c(nc(cc1=O)CCC)SCC2CC(=O)O
• Canonical SMILES: CCCc1cc(=O)n2c(n1)SCC2CC(=O)O
• InChI: InChI=1S/C11H14N2O3S/c1-2-3-7-4-9(14)13-8(5-10(15)16)6-17-11(13)12-7/h4,8H,2-3,5-6H2,1H3,(H,15,16)
• InChIKey: VNNJRPWZXPPOAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986940
• PubChem SID: 162091145
• PubChem CID: 44116824

CALCULATED PROPERTIES

• Acid pKa: 3.9834802
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.07586736
• LogD (pH = 7.4): -1.5672469
• Log P: 1.6012293
• Molar Refractivity: 65.7982 cm^3
• Polarizability: 24.900814 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.827

Product Information

• Purity: 95+%