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

• ChemBase ID: 121848
• Molecular Formular: C9H9ClN2OS
• Molecular Mass: 228.69856
• Monoisotopic Mass: 228.0124116
• SMILES: c12c(c(=O)[nH]c(n1)CCl)c(c(s2)C)C
• Canonical SMILES: ClCc1[nH]c(=O)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C9H9ClN2OS/c1-4-5(2)14-9-7(4)8(13)11-6(3-10)12-9/h3H2,1-2H3,(H,11,12,13)
• InChIKey: CEPFGYYJCYKRLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 89567-05-5
• MDL Number: MFCD01850753
• PubChem SID: 162216201
• PubChem CID: 821241

CALCULATED PROPERTIES

• Acid pKa: 9.278263
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4163976
• LogD (pH = 7.4): 2.4114697
• Log P: 2.4165044
• Molar Refractivity: 58.5063 cm^3
• Polarizability: 20.961563 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 1.634

Product Information

• Purity: 95%