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

• ChemBase ID: 234720
• Molecular Formular: C12H6Cl2N2S
• Molecular Mass: 281.16044
• Monoisotopic Mass: 279.96287456
• SMILES: s1c2c(cc1c1ccc(cc1)Cl)ncnc2Cl
• Canonical SMILES: Clc1ccc(cc1)c1sc2c(c1)ncnc2Cl
• InChI: InChI=1S/C12H6Cl2N2S/c13-8-3-1-7(2-4-8)10-5-9-11(17-10)12(14)16-6-15-9/h1-6H
• InChIKey: STTIYJIDEDCZOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03407998
• PubChem SID: 164290630
• PubChem CID: 2757436

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3838077
• LogD (pH = 7.4): 4.3838086
• Log P: 4.3838086
• Molar Refractivity: 71.2816 cm^3
• Polarizability: 29.486992 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 4.639

Product Information

• Purity: 95%