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

• ChemBase ID: 30590
• Molecular Formular: C9H8N2O3S
• Molecular Mass: 224.23642
• Monoisotopic Mass: 224.02556313
• SMILES: c12c(sc(c1C)C(=O)O)ncn(c2=O)C
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(=O)n(cn2)C
• InChI: InChI=1S/C9H8N2O3S/c1-4-5-7(15-6(4)9(13)14)10-3-11(2)8(5)12/h3H,1-2H3,(H,13,14)
• InChIKey: UXEKRAQXZUUDCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 439138-78-0
• MDL Number: MFCD02928670
• PubChem SID: 160993897
• PubChem CID: 655202

CALCULATED PROPERTIES

• Acid pKa: 3.1565378
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1282809
• LogD (pH = 7.4): -2.255946
• Log P: 1.0653133
• Molar Refractivity: 56.1433 cm^3
• Polarizability: 19.799788 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 0.525

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%