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

• ChemBase ID: 229424
• Molecular Formular: C13H9ClN2OS
• Molecular Mass: 276.74136
• Monoisotopic Mass: 276.0124116
• SMILES: c12c(nc([nH]c1=O)CCl)scc2c1ccccc1
• Canonical SMILES: ClCc1nc2scc(c2c(=O)[nH]1)c1ccccc1
• InChI: InChI=1S/C13H9ClN2OS/c14-6-10-15-12(17)11-9(7-18-13(11)16-10)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,15,16,17)
• InChIKey: AXYRETOKOZYAQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 89567-07-7
• MDL Number: MFCD01850757
• PubChem SID: 164285334
• PubChem CID: 2374177

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 9.195083
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9043558
• LogD (pH = 7.4): 2.898344
• Log P: 2.9044476
• Molar Refractivity: 73.545 cm^3
• Polarizability: 28.271294 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 2.574

Product Information

• Purity: 95%