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

• ChemBase ID: 288992
• Molecular Formular: C12H7ClN2S
• Molecular Mass: 246.71538
• Monoisotopic Mass: 246.00184691
• SMILES: Clc1c2c(ccs2)nc(c2ccccc2)n1
• Canonical SMILES: Clc1nc(nc2c1scc2)c1ccccc1
• InChI: InChI=1S/C12H7ClN2S/c13-11-10-9(6-7-16-10)14-12(15-11)8-4-2-1-3-5-8/h1-7H
• InChIKey: CXDKDIMCVLMEDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 214417-22-8
• MDL Number: MFCD03011927
• PubChem SID: 180674523
• PubChem CID: 1485380

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5020614
• LogD (pH = 7.4): 4.5020638
• Log P: 4.502064
• Molar Refractivity: 76.9676 cm^3
• Polarizability: 26.952005 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%