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

• ChemBase ID: 113642
• Molecular Formular: C18H12BrN3O
• Molecular Mass: 366.21138
• Monoisotopic Mass: 365.01637402
• SMILES: c12c(c(cn1c1ccc(cc1)Br)c1ccccc1)c(ncn2)O
• Canonical SMILES: Brc1ccc(cc1)n1cc(c2c1ncnc2O)c1ccccc1
• InChI: InChI=1S/C18H12BrN3O/c19-13-6-8-14(9-7-13)22-10-15(12-4-2-1-3-5-12)16-17(22)20-11-21-18(16)23/h1-11H,(H,20,21,23)
• InChIKey: PNDQJUVRRFIFTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04440785
• PubChem SID: 162098442
• PubChem CID: 2049550

CALCULATED PROPERTIES

• Acid pKa: 12.554955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.843315
• LogD (pH = 7.4): 4.843495
• Log P: 4.8435
• Molar Refractivity: 103.8084 cm^3
• Polarizability: 37.559242 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 5.005

Product Information

• Purity: 95+%