4-chloro-1-(4-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidine

• ChemBase ID: 113563
• Molecular Formular: C12H9ClN4O
• Molecular Mass: 260.67906
• Monoisotopic Mass: 260.04648861
• SMILES: n1(c2c(cn1)c(ncn2)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1ncnc2Cl
• InChI: InChI=1S/C12H9ClN4O/c1-18-9-4-2-8(3-5-9)17-12-10(6-16-17)11(13)14-7-15-12/h2-7H,1H3
• InChIKey: QQONTHNNIGLUIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-(4-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidine
• IUPAC Traditional name: 4-chloro-1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine
• Synonyms: 4-Chloro-1-(4-methoxy-phenyl)-1H-pyrazolo[3,4-d]pyrimidine

Database IDs

• CAS Number: 650628-54-9
• MDL Number: MFCD03030408
• PubChem SID: 162097943
• PubChem CID: 2049313

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1845865
• LogD (pH = 7.4): 2.1883957
• Log P: 2.1884444
• Molar Refractivity: 69.6936 cm^3
• Polarizability: 26.92842 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.95253

Product Information

• Purity: 95+%