ethyl 2-(1-chloroethyl)-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase ID: 233192
• Molecular Formular: C12H13ClN2O3S
• Molecular Mass: 300.76122
• Monoisotopic Mass: 300.03354097
• SMILES: c12c(c(c(s2)C(=O)OCC)C)c(=O)[nH]c(n1)C(Cl)C
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(=O)[nH]c(n2)C(Cl)C
• InChI: InChI=1S/C12H13ClN2O3S/c1-4-18-12(17)8-5(2)7-10(16)14-9(6(3)13)15-11(7)19-8/h6H,4H2,1-3H3,(H,14,15,16)
• InChIKey: CDMCPVASTXPGJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1-chloroethyl)-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC Traditional name: ethyl 2-(1-chloroethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• Synonyms: ethyl 2-(1-chloroethyl)-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate

Database IDs

• MDL Number: MFCD04635861
• PubChem SID: 164289102
• PubChem CID: 3865645

CALCULATED PROPERTIES

• Acid pKa: 9.15303
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8320441
• LogD (pH = 7.4): 2.8254058
• Log P: 2.832132
• Molar Refractivity: 74.5019 cm^3
• Polarizability: 27.395348 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 2.274

Product Information

• Purity: 95%