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

• ChemBase ID: 114760
• Molecular Formular: C9H9ClN2OS
• Molecular Mass: 228.69856
• Monoisotopic Mass: 228.0124116
• SMILES: c12c(c(=O)[nH]c(n1)CCl)cc(s2)CC
• Canonical SMILES: CCc1sc2c(c1)c(=O)[nH]c(n2)CCl
• InChI: InChI=1S/C9H9ClN2OS/c1-2-5-3-6-8(13)11-7(4-10)12-9(6)14-5/h3H,2,4H2,1H3,(H,11,12,13)
• InChIKey: HQBIRTSAZOYXAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 91225-68-2
• MDL Number: MFCD01850755
• PubChem SID: 162100248
• PubChem CID: 821240

CALCULATED PROPERTIES

• Acid pKa: 9.311649
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3475125
• LogD (pH = 7.4): 2.343002
• Log P: 2.3476517
• Molar Refractivity: 57.9891 cm^3
• Polarizability: 21.039848 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.977

Product Information

• Purity: 95+%