6-(4-bromophenyl)-4-chlorothieno[3,2-d]pyrimidine

• ChemBase ID: 248601
• Molecular Formular: C12H6BrClN2S
• Molecular Mass: 325.61144
• Monoisotopic Mass: 323.91235888
• SMILES: s1c2c(cc1c1ccc(cc1)Br)ncnc2Cl
• Canonical SMILES: Brc1ccc(cc1)c1cc2c(s1)c(Cl)ncn2
• InChI: InChI=1S/C12H6BrClN2S/c13-8-3-1-7(2-4-8)10-5-9-11(17-10)12(14)16-6-15-9/h1-6H
• InChIKey: CQIBGLMUMFTNSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-bromophenyl)-4-chlorothieno[3,2-d]pyrimidine
• IUPAC Traditional name: 6-(4-bromophenyl)-4-chlorothieno[3,2-d]pyrimidine
• Synonyms: 6-(4-bromophenyl)-4-chlorothieno[3,2-d]pyrimidine

Database IDs

• MDL Number: MFCD04973914
• PubChem SID: 164304511
• PubChem CID: 2757106

CALCULATED PROPERTIES

• Polarizability: 30.3284 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5485153
• LogD (pH = 7.4): 4.5485163
• Log P: 4.5485163
• Molar Refractivity: 74.0996 cm^3

PROPERTIES

Physical Property

• Melting Point: 250 - 252°C
• Hydrophobicity(logP): 4.789

Product Information

• Purity: 95%