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

• ChemBase ID: 231358
• Molecular Formular: C10H9ClN2O3S
• Molecular Mass: 272.70806
• Monoisotopic Mass: 272.00224084
• SMILES: c12c(sc(c1C)C(=O)OC)nc([nH]c2=O)CCl
• Canonical SMILES: COC(=O)c1sc2c(c1C)c(=O)[nH]c(n2)CCl
• InChI: InChI=1S/C10H9ClN2O3S/c1-4-6-8(14)12-5(3-11)13-9(6)17-7(4)10(15)16-2/h3H2,1-2H3,(H,12,13,14)
• InChIKey: QKBDIXYBZDVMEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03968066
• PubChem SID: 164287268
• PubChem CID: 3838098

CALCULATED PROPERTIES

• Acid pKa: 9.2059355
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9064819
• LogD (pH = 7.4): 1.900598
• Log P: 1.9065601
• Molar Refractivity: 65.2594 cm^3
• Polarizability: 23.767685 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 276 - 278°C
• Hydrophobicity(logP): 1.216

Product Information

• Purity: 95%