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

• ChemBase ID: 35448
• Molecular Formular: C11H11ClN2O3S
• Molecular Mass: 286.73464
• Monoisotopic Mass: 286.0178909
• SMILES: c12c(sc(c1C)C(=O)OCC)nc([nH]c2=O)CCl
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(=O)[nH]c(n2)CCl
• InChI: InChI=1S/C11H11ClN2O3S/c1-3-17-11(16)8-5(2)7-9(15)13-6(4-12)14-10(7)18-8/h3-4H2,1-2H3,(H,13,14,15)
• InChIKey: NDYRHNGDLDUAFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 89567-06-6
• MDL Number: MFCD03658018
• PubChem SID: 160998755
• PubChem CID: 2339310

CALCULATED PROPERTIES

• Acid pKa: 9.205893
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.26329
• LogD (pH = 7.4): 2.2574053
• Log P: 2.263368
• Molar Refractivity: 70.008 cm^3
• Polarizability: 25.579247 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 1.745

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%