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

• ChemBase ID: 285716
• Molecular Formular: C7H5ClN2OS
• Molecular Mass: 200.6454
• Monoisotopic Mass: 199.98111147
• SMILES: c12c(c(=O)[nH]c(n1)CCl)ccs2
• Canonical SMILES: ClCc1nc2sccc2c(=O)[nH]1
• InChI: InChI=1S/C7H5ClN2OS/c8-3-5-9-6(11)4-1-2-12-7(4)10-5/h1-2H,3H2,(H,9,10,11)
• InChIKey: FRKMPZJCCOHFST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08002292
• PubChem SID: 180671247
• PubChem CID: 20093914

CALCULATED PROPERTIES

• Acid pKa: 9.308403
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2570509
• LogD (pH = 7.4): 1.2525524
• Log P: 1.2572223
• Molar Refractivity: 48.4088 cm^3
• Polarizability: 17.481705 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 0.686

Product Information

• Purity: 95%