2,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 16541
• Molecular Formular: C9H8N2O3S
• Molecular Mass: 224.23642
• Monoisotopic Mass: 224.02556313
• SMILES: c12c(c(c(s1)C(=O)O)C)c(=O)[nH]c(n2)C
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(=O)[nH]c(n2)C
• InChI: InChI=1S/C9H8N2O3S/c1-3-5-7(12)10-4(2)11-8(5)15-6(3)9(13)14/h1-2H3,(H,13,14)(H,10,11,12)
• InChIKey: PNKDOXHMMQRMAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 2,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid; 2,5-Dimethyl-4-oxo-3,4-dihydro-thieno[2,3-d]-pyrimidine-6-carboxylic acid

Database IDs

• CAS Number: 146628-89-9
• MDL Number: MFCD08729466; MFCD00520810
• PubChem SID: 160979848
• PubChem CID: 714490

CALCULATED PROPERTIES

• Acid pKa: 3.1638227
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3028922
• LogD (pH = 7.4): -2.4329867
• Log P: 0.8262168
• Molar Refractivity: 55.7371 cm^3
• Polarizability: 19.799747 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 388 - 390°C
• Hydrophobicity(logP): 0.889

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%