1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 83695
• Molecular Formular: C11H9N5
• Molecular Mass: 211.22266
• Monoisotopic Mass: 211.08579531
• SMILES: n1cnc(c2c1n(c1ccccc1)nc2)N
• Canonical SMILES: Nc1ncnc2c1cnn2c1ccccc1
• InChI: InChI=1S/C11H9N5/c12-10-9-6-15-16(11(9)14-7-13-10)8-4-2-1-3-5-8/h1-7H,(H2,12,13,14)
• InChIKey: KKDPIZPUTYIBFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 1-Phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine; 4-Amino-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine; NSC 1401; 4-Amino-1-phenylpyrazolo[3,4-d]pyrimidine; 4-AMINO-1-PHENYLPYRAZOLO-(3,4-D)PYRIMIDINE; 4-氨基-1-苯基吡唑[ 3,4-d]嘧啶

Database IDs

• CAS Number: 5334-30-5
• MDL Number: MFCD00022901
• Beilstein Number: 198460
• PubChem SID: 162070812
• PubChem CID: 4879

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.29866534
• LogD (pH = 7.4): 1.2377917
• Log P: 1.2874255
• Molar Refractivity: 62.3782 cm^3
• Polarizability: 23.603474 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Hot methanol
• Apperance: Whit to Off-White Solid
• Melting Point: 214-216°C; 214-216°C; 214-217°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: tech. 85%

DETAILS

Apollo Scientific Ltd - OR2650T

Chemiluminescent with antifilarial & affinity for the adenosine receptor.

Toronto Research Chemicals - A626500

Intermediate in the preparation of various enzymatic inhibitors

REFERENCES

• Poeckel, D., et al.: Mol. Pharmacol., 70, 1071 (2006)
• Wigle, T., et al.: Bioorg. Med. Chem. Lett., 17, 3249 (2006)