2-(chloromethyl)-6-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 121851
• Molecular Formular: C13H9ClN2OS
• Molecular Mass: 276.74136
• Monoisotopic Mass: 276.0124116
• SMILES: c12c(c(=O)[nH]c(n1)CCl)cc(s2)c1ccccc1
• Canonical SMILES: ClCc1nc2sc(cc2c(=O)[nH]1)c1ccccc1
• InChI: InChI=1S/C13H9ClN2OS/c14-7-11-15-12(17)9-6-10(18-13(9)16-11)8-4-2-1-3-5-8/h1-6H,7H2,(H,15,16,17)
• InChIKey: XIZLGTMVTXLUGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-6-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 2-(chloromethyl)-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
• Synonyms: 2-(chloromethyl)-6-phenylthieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD01850756
• PubChem SID: 162216204
• PubChem CID: 4962115

CALCULATED PROPERTIES

• Acid pKa: 9.290278
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9010704
• LogD (pH = 7.4): 2.896245
• Log P: 2.9011538
• Molar Refractivity: 73.3291 cm^3
• Polarizability: 28.276571 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 286 - 288°C
• Hydrophobicity(logP): 2.784

Product Information

• Purity: 95%