ethyl 4-chlorothieno[3,2-d]pyrimidine-2-carboxylate

• ChemBase ID: 68277
• Molecular Formular: C9H7ClN2O2S
• Molecular Mass: 242.68208
• Monoisotopic Mass: 241.99167615
• SMILES: c1(nc2c(c(n1)Cl)scc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc(Cl)c2c(n1)ccs2
• InChI: InChI=1S/C9H7ClN2O2S/c1-2-14-9(13)8-11-5-3-4-15-6(5)7(10)12-8/h3-4H,2H2,1H3
• InChIKey: YBFVHUWXKQPWSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chlorothieno[3,2-d]pyrimidine-2-carboxylate
• IUPAC Traditional name: ethyl 4-chlorothieno[3,2-d]pyrimidine-2-carboxylate
• Synonyms: Ethyl 4-chlorothieno[3,2-d]-pyrimidine-2-carboxylate; Ethyl 4-chlorothieno[3,2-d]pyrimidine-2-carboxylate

Database IDs

• CAS Number: 319442-18-7
• MDL Number: MFCD13195323
• PubChem SID: 162034009
• PubChem CID: 22674446

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.850363
• LogD (pH = 7.4): 2.850363
• Log P: 2.850363
• Molar Refractivity: 57.9913 cm^3
• Polarizability: 23.025545 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%