1-(4-nitrophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 43293
• Molecular Formular: C11H8N6O2
• Molecular Mass: 256.22022
• Monoisotopic Mass: 256.07087353
• SMILES: n1cnc(c2c1n(nc2)c1ccc(cc1)[N+](=O)[O-])N
• Canonical SMILES: Nc1ncnc2c1cnn2c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C11H8N6O2/c12-10-9-5-15-16(11(9)14-6-13-10)7-1-3-8(4-2-7)17(18)19/h1-6H,(H2,12,13,14)
• InChIKey: NFVAFEQWWNNKLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 1-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 1-(4-Nitrophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Database IDs

• CAS Number: 65973-73-1
• MDL Number: MFCD00128355
• PubChem SID: 162048056
• PubChem CID: 221075

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.23859903
• LogD (pH = 7.4): 1.1777678
• Log P: 1.2274097
• Molar Refractivity: 69.7029 cm^3
• Polarizability: 25.48456 Å^3
• Polar Surface Area: 115.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 250 °C; >250°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%