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

• ChemBase ID: 122061
• Molecular Formular: C10H10N2O3S
• Molecular Mass: 238.263
• Monoisotopic Mass: 238.04121319
• SMILES: c12c(ncn(c1=O)CC(=O)O)sc(c2C)C
• Canonical SMILES: Cc1c(C)sc2c1c(=O)n(CC(=O)O)cn2
• InChI: InChI=1S/C10H10N2O3S/c1-5-6(2)16-9-8(5)10(15)12(4-11-9)3-7(13)14/h4H,3H2,1-2H3,(H,13,14)
• InChIKey: NBUKSDVQXRNITA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02730269
• PubChem SID: 162216414
• PubChem CID: 783900

CALCULATED PROPERTIES

• Acid pKa: 3.687307
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2836369
• LogD (pH = 7.4): -1.7803082
• Log P: 1.5321213
• Molar Refractivity: 60.2439 cm^3
• Polarizability: 21.544205 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 1.122

Product Information

• Purity: 95%