3-{5,6-dimethyl-4-oxo-1H,4H-thieno[2,3-d]pyrimidin-2-yl}propanoic acid

• ChemBase ID: 263853
• Molecular Formular: C11H12N2O3S
• Molecular Mass: 252.28958
• Monoisotopic Mass: 252.05686325
• SMILES: c12c([nH]c(nc1=O)CCC(=O)O)sc(c2C)C
• Canonical SMILES: OC(=O)CCc1nc(=O)c2c([nH]1)sc(c2C)C
• InChI: InChI=1S/C11H12N2O3S/c1-5-6(2)17-11-9(5)10(16)12-7(13-11)3-4-8(14)15/h3-4H2,1-2H3,(H,14,15)(H,12,13,16)
• InChIKey: CQXGWYASXFNDEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5,6-dimethyl-4-oxo-1H,4H-thieno[2,3-d]pyrimidin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{5,6-dimethyl-4-oxo-1H-thieno[2,3-d]pyrimidin-2-yl}propanoic acid
• Synonyms: 3-{5,6-dimethyl-4-oxo-1H,4H-thieno[2,3-d]pyrimidin-2-yl}propanoic acid

Database IDs

• MDL Number: MFCD10690684
• PubChem SID: 164319763
• PubChem CID: 13690065

CALCULATED PROPERTIES

• Acid pKa: 4.4253726
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1134027
• LogD (pH = 7.4): -0.6476405
• Log P: 2.2216341
• Molar Refractivity: 64.213 cm^3
• Polarizability: 23.546808 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 1.239

Product Information

• Purity: 95%