4-chloro-5-(4-methylphenyl)thieno[2,3-d]pyrimidine

• ChemBase ID: 232459
• Molecular Formular: C13H9ClN2S
• Molecular Mass: 260.74196
• Monoisotopic Mass: 260.01749698
• SMILES: c12c(csc1ncnc2Cl)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1csc2c1c(Cl)ncn2
• InChI: InChI=1S/C13H9ClN2S/c1-8-2-4-9(5-3-8)10-6-17-13-11(10)12(14)15-7-16-13/h2-7H,1H3
• InChIKey: IJQIOVCRRZEROH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-(4-methylphenyl)thieno[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-5-(4-methylphenyl)thieno[2,3-d]pyrimidine
• Synonyms: 4-Chloro-5-p-tolyl-thieno[2,3-d]pyrimidine

Database IDs

• CAS Number: 374104-63-9
• MDL Number: MFCD01238585
• PubChem SID: 164288369
• PubChem CID: 708732

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2780895
• LogD (pH = 7.4): 4.278091
• Log P: 4.278091
• Molar Refractivity: 72.0585 cm^3
• Polarizability: 28.720762 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 4.004

Product Information

• Purity: 95%