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

• ChemBase ID: 250283
• Molecular Formular: C13H9ClN2OS
• Molecular Mass: 276.74136
• Monoisotopic Mass: 276.0124116
• SMILES: s1c2c(cc1c1ccc(cc1)OC)ncnc2Cl
• Canonical SMILES: COc1ccc(cc1)c1cc2c(s1)c(Cl)ncn2
• InChI: InChI=1S/C13H9ClN2OS/c1-17-9-4-2-8(3-5-9)11-6-10-12(18-11)13(14)16-7-15-10/h2-7H,1H3
• InChIKey: CDCQRLZNZDBDIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04973911
• PubChem SID: 164306193
• PubChem CID: 2757656

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6220915
• LogD (pH = 7.4): 3.6220925
• Log P: 3.6220927
• Molar Refractivity: 72.94 cm^3
• Polarizability: 30.144245 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 3.864

Product Information

• Purity: 95%