6-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 71759
• Molecular Formular: C7H6N2OS
• Molecular Mass: 166.20034
• Monoisotopic Mass: 166.02008382
• SMILES: s1c(cc2c1nc[nH]c2=O)C
• Canonical SMILES: Cc1sc2c(c1)c(=O)[nH]cn2
• InChI: InChI=1S/C7H6N2OS/c1-4-2-5-6(10)8-3-9-7(5)11-4/h2-3H,1H3,(H,8,9,10)
• InChIKey: IXBCLHWYSXPUJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
• Synonyms: 6-Methylthieno[2,3-d]pyrimidin-4(3H)-one; 6-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD01570294
• PubChem SID: 162037158
• PubChem CID: 735018

CALCULATED PROPERTIES

• Acid pKa: 9.885483
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3162092
• LogD (pH = 7.4): 1.315846
• Log P: 1.3170406
• Molar Refractivity: 44.2214 cm^3
• Polarizability: 15.493953 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258 - 260°C
• Hydrophobicity(logP): 0.623

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%