7-(3-chlorophenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-ol

• ChemBase ID: 113639
• Molecular Formular: C18H12ClN3O
• Molecular Mass: 321.76038
• Monoisotopic Mass: 321.0668897
• SMILES: c12n(cc(c1c(ncn2)O)c1ccccc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1cc(c2c1ncnc2O)c1ccccc1
• InChI: InChI=1S/C18H12ClN3O/c19-13-7-4-8-14(9-13)22-10-15(12-5-2-1-3-6-12)16-17(22)20-11-21-18(16)23/h1-11H,(H,20,21,23)
• InChIKey: CHXYMVHDBQODDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-chlorophenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-ol
• IUPAC Traditional name: 7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-ol
• Synonyms: 7-(3-Chlorophenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-ol

Database IDs

• MDL Number: MFCD04971640
• PubChem SID: 162099063
• PubChem CID: 2049546

CALCULATED PROPERTIES

• Acid pKa: 12.554891
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.569515
• LogD (pH = 7.4): 4.569695
• Log P: 4.5697
• Molar Refractivity: 100.9904 cm^3
• Polarizability: 36.82059 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.836

Product Information

• Purity: 95+%