4-chloro-6-(4-fluorophenyl)thieno[3,2-d]pyrimidine

• ChemBase ID: 94017
• Molecular Formular: C12H6ClFN2S
• Molecular Mass: 264.7058432
• Monoisotopic Mass: 263.9924251
• SMILES: n1c(c2c(nc1)cc(s2)c1ccc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(cc1)c1cc2c(s1)c(Cl)ncn2
• InChI: InChI=1S/C12H6ClFN2S/c13-12-11-9(15-6-16-12)5-10(17-11)7-1-3-8(14)4-2-7/h1-6H
• InChIKey: LSSSOQOZLIFXNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(4-fluorophenyl)thieno[3,2-d]pyrimidine
• IUPAC Traditional name: 4-chloro-6-(4-fluorophenyl)thieno[3,2-d]pyrimidine
• Synonyms: 4-Chloro-6-(4-fluorophenyl)thieno[3,2-d]pyrimidine

Database IDs

• MDL Number: MFCD01312344
• PubChem SID: 162080672
• PubChem CID: 622010

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9224648
• LogD (pH = 7.4): 3.9224658
• Log P: 3.9224658
• Molar Refractivity: 66.6932 cm^3
• Polarizability: 27.27371 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 4.069

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%