2-(chloromethyl)-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 122503
• Molecular Formular: C9H7ClN2O3S
• Molecular Mass: 258.68148
• Monoisotopic Mass: 257.98659077
• SMILES: c12c(sc(c1C)C(=O)O)nc([nH]c2=O)CCl
• Canonical SMILES: ClCc1nc2sc(c(c2c(=O)[nH]1)C)C(=O)O
• InChI: InChI=1S/C9H7ClN2O3S/c1-3-5-7(13)11-4(2-10)12-8(5)16-6(3)9(14)15/h2H2,1H3,(H,14,15)(H,11,12,13)
• InChIKey: LEFPWGKCGSSLRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 2-(chloromethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 2-(chloromethyl)-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD05263124
• PubChem SID: 162216856
• PubChem CID: 2113254

CALCULATED PROPERTIES

• Acid pKa: 3.1460035
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7682498
• LogD (pH = 7.4): -1.8989589
• Log P: 1.560666
• Molar Refractivity: 60.4903 cm^3
• Polarizability: 21.732628 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 322 - 324°C
• Hydrophobicity(logP): 0.952

Product Information

• Purity: 95%