4-chloro-7-methylthieno[3,2-d]pyrimidine

• ChemBase ID: 81656
• Molecular Formular: C7H5ClN2S
• Molecular Mass: 184.646
• Monoisotopic Mass: 183.98619685
• SMILES: s1c2c(ncnc2Cl)c(c1)C
• Canonical SMILES: Cc1csc2c1ncnc2Cl
• InChI: InChI=1S/C7H5ClN2S/c1-4-2-11-6-5(4)9-3-10-7(6)8/h2-3H,1H3
• InChIKey: IYJDOVYAFDVIDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-7-methylthieno[3,2-d]pyrimidine
• IUPAC Traditional name: 4-chloro-7-methylthieno[3,2-d]pyrimidine
• Synonyms: 4-chloro-7-methylthieno[3,2-d]pyrimidine; 4-Chloro-7-methylthieno[3,2-d]pyrimidine 97%

Database IDs

• CAS Number: 175137-21-0
• MDL Number: MFCD00205202
• PubChem SID: 162068775
• PubChem CID: 2777586

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.649253
• LogD (pH = 7.4): 2.6492538
• Log P: 2.6492538
• Molar Refractivity: 46.5977 cm^3
• Polarizability: 18.44026 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-125°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%