4-chloro-2-methyl-6-phenylthieno[3,2-d]pyrimidine

• ChemBase ID: 52759
• Molecular Formular: C13H9ClN2S
• Molecular Mass: 260.74196
• Monoisotopic Mass: 260.01749698
• SMILES: c1(nc(c2c(n1)cc(s2)c1ccccc1)Cl)C
• Canonical SMILES: Cc1nc2cc(sc2c(n1)Cl)c1ccccc1
• InChI: InChI=1S/C13H9ClN2S/c1-8-15-10-7-11(9-5-3-2-4-6-9)17-12(10)13(14)16-8/h2-7H,1H3
• InChIKey: NYIRUTHRTQCDRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methyl-6-phenylthieno[3,2-d]pyrimidine
• IUPAC Traditional name: 4-chloro-2-methyl-6-phenylthieno[3,2-d]pyrimidine
• Synonyms: 4-Chloro-2-methyl-6-phenylthieno[3,2-d]pyrimidine

Database IDs

• CAS Number: 225385-07-9
• MDL Number: MFCD17011884
• PubChem SID: 162057522
• PubChem CID: 10801351

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.217798
• LogD (pH = 7.4): 4.2178087
• Log P: 4.2178087
• Molar Refractivity: 71.1012 cm^3
• Polarizability: 29.410488 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%