2-(chloromethyl)-5-(furan-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 249369
• Molecular Formular: C11H7ClN2O2S
• Molecular Mass: 266.70348
• Monoisotopic Mass: 265.99167615
• SMILES: c12c(nc([nH]c1=O)CCl)scc2c1occc1
• Canonical SMILES: ClCc1nc2scc(c2c(=O)[nH]1)c1ccco1
• InChI: InChI=1S/C11H7ClN2O2S/c12-4-8-13-10(15)9-6(5-17-11(9)14-8)7-2-1-3-16-7/h1-3,5H,4H2,(H,13,14,15)
• InChIKey: AJHFKTLABRFEBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-(furan-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 2-(chloromethyl)-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
• Synonyms: 2-(chloromethyl)-5-(2-furyl)thieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD06655746
• PubChem SID: 164305279
• PubChem CID: 4962321

CALCULATED PROPERTIES

• Acid pKa: 9.149644
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9645966
• LogD (pH = 7.4): 1.9579228
• Log P: 1.9646943
• Molar Refractivity: 65.9359 cm^3
• Polarizability: 25.221615 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): 1.96

Product Information

• Purity: 95%