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

• ChemBase ID: 233492
• Molecular Formular: C13H8Cl2N2OS
• Molecular Mass: 311.18642
• Monoisotopic Mass: 309.97343925
• SMILES: c12c(nc([nH]c1=O)CCl)scc2c1ccc(cc1)Cl
• Canonical SMILES: ClCc1nc2scc(c2c(=O)[nH]1)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H8Cl2N2OS/c14-5-10-16-12(18)11-9(6-19-13(11)17-10)7-1-3-8(15)4-2-7/h1-4,6H,5H2,(H,16,17,18)
• InChIKey: IFNAAJQQYOHYKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 91225-69-3
• MDL Number: MFCD03968049
• PubChem SID: 164289402
• PubChem CID: 3819306

CALCULATED PROPERTIES

• Acid pKa: 9.195077
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.508408
• LogD (pH = 7.4): 3.5023835
• Log P: 3.5084922
• Molar Refractivity: 78.3498 cm^3
• Polarizability: 30.172535 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 3.288

Product Information

• Purity: 95%