5-bromo-6-phenyl-1H-pyrazolo[3,4-b]pyridin-3-amine

• ChemBase ID: 51727
• Molecular Formular: C12H9BrN4
• Molecular Mass: 289.13066
• Monoisotopic Mass: 288.00105831
• SMILES: c12c(nc(c(c2)Br)c2ccccc2)[nH]nc1N
• Canonical SMILES: Brc1cc2c(N)n[nH]c2nc1c1ccccc1
• InChI: InChI=1S/C12H9BrN4/c13-9-6-8-11(14)16-17-12(8)15-10(9)7-4-2-1-3-5-7/h1-6H,(H3,14,15,16,17)
• InChIKey: YWOUZBFDRABSLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-phenyl-1H-pyrazolo[3,4-b]pyridin-3-amine
• IUPAC Traditional name: 5-bromo-6-phenyl-1H-pyrazolo[3,4-b]pyridin-3-amine
• Synonyms: 5-Bromo-6-phenyl-1H-pyrazolo[3,4-b]pyridin-3-amine

Database IDs

• CAS Number: 583039-87-6
• MDL Number: MFCD16622816
• PubChem SID: 162056490
• PubChem CID: 49757462

CALCULATED PROPERTIES

• Acid pKa: 14.31901
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0119147
• LogD (pH = 7.4): 3.0134377
• Log P: 3.0134573
• Molar Refractivity: 71.2697 cm^3
• Polarizability: 27.845675 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%