2-(1-chloroethyl)-5,6-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 233971
• Molecular Formular: C10H11ClN2OS
• Molecular Mass: 242.72514
• Monoisotopic Mass: 242.02806166
• SMILES: c12c(c(=O)[nH]c(n1)C(Cl)C)c(c(s2)C)C
• Canonical SMILES: CC(c1[nH]c(=O)c2c(n1)sc(c2C)C)Cl
• InChI: InChI=1S/C10H11ClN2OS/c1-4-6(3)15-10-7(4)9(14)12-8(13-10)5(2)11/h5H,1-3H3,(H,12,13,14)
• InChIKey: FUAYKDNIULHSBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-chloroethyl)-5,6-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 2-(1-chloroethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
• Synonyms: 2-(1-chloroethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD05261907
• PubChem SID: 164289881
• PubChem CID: 3844906

CALCULATED PROPERTIES

• Acid pKa: 9.225406
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9851413
• LogD (pH = 7.4): 2.9795969
• Log P: 2.9852686
• Molar Refractivity: 63.0002 cm^3
• Polarizability: 22.783413 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 2.163

Product Information

• Purity: 95%