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

• ChemBase ID: 113638
• Molecular Formular: C19H14ClN3O
• Molecular Mass: 335.78696
• Monoisotopic Mass: 335.08253976
• SMILES: c12n(cc(c1c(ncn2)O)c1ccccc1)c1cc(c(cc1)C)Cl
• Canonical SMILES: Cc1ccc(cc1Cl)n1cc(c2c1ncnc2O)c1ccccc1
• InChI: InChI=1S/C19H14ClN3O/c1-12-7-8-14(9-16(12)20)23-10-15(13-5-3-2-4-6-13)17-18(23)21-11-22-19(17)24/h2-11H,1H3,(H,21,22,24)
• InChIKey: DAJWHEOSOZWZCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04440783
• PubChem SID: 162098986
• PubChem CID: 2049544

CALCULATED PROPERTIES

• Acid pKa: 12.554891
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.0367155
• LogD (pH = 7.4): 5.036895
• Log P: 5.0369
• Molar Refractivity: 106.0316 cm^3
• Polarizability: 38.5847 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Partition Coefficient: 5.132

Product Information

• Purity: 95+%