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

• ChemBase ID: 263134
• Molecular Formular: C12H14N2O3S
• Molecular Mass: 266.31616
• Monoisotopic Mass: 266.07251332
• SMILES: c12c(c(=O)[nH]c(n1)CCCC(=O)O)c(c(s2)C)C
• Canonical SMILES: OC(=O)CCCc1[nH]c(=O)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C12H14N2O3S/c1-6-7(2)18-12-10(6)11(17)13-8(14-12)4-3-5-9(15)16/h3-5H2,1-2H3,(H,15,16)(H,13,14,17)
• InChIKey: PONOPDFTEXXOMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11543519
• PubChem SID: 164319044
• PubChem CID: 29079594

CALCULATED PROPERTIES

• Acid pKa: 4.06508
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6171408
• LogD (pH = 7.4): -1.0190789
• Log P: 1.7669555
• Molar Refractivity: 69.2474 cm^3
• Polarizability: 25.180738 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245°C
• Hydrophobicity(logP): 1.212

Product Information

• Purity: 95%