4-chloro-5-methylthieno[2,3-d]pyrimidine

• ChemBase ID: 81659
• Molecular Formular: C7H5ClN2S
• Molecular Mass: 184.646
• Monoisotopic Mass: 183.98619685
• SMILES: s1c2c(c(ncn2)Cl)c(c1)C
• Canonical SMILES: Cc1csc2c1c(Cl)ncn2
• InChI: InChI=1S/C7H5ClN2S/c1-4-2-11-7-5(4)6(8)9-3-10-7/h2-3H,1H3
• InChIKey: UAIXPCWTEUFSNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-methylthieno[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-5-methylthieno[2,3-d]pyrimidine
• Synonyms: 4-Chloro-5-methylthieno[2,3-d]pyrimidine

Database IDs

• CAS Number: 43088-67-1
• MDL Number: MFCD00205201
• PubChem SID: 162068778
• PubChem CID: 290225

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6308644
• LogD (pH = 7.4): 2.6308656
• Log P: 2.6308656
• Molar Refractivity: 46.9223 cm^3
• Polarizability: 17.791386 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-140°C

Safety Information

• Storage Warning: Harmful/Irritant