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

• ChemBase ID: 68349
• Molecular Formular: C6H5BrN4
• Molecular Mass: 213.0347
• Monoisotopic Mass: 211.96975818
• SMILES: c12c(cc(cn1)N)c(n[nH]2)Br
• Canonical SMILES: Nc1cnc2c(c1)c(Br)n[nH]2
• InChI: InChI=1S/C6H5BrN4/c7-5-4-1-3(8)2-9-6(4)11-10-5/h1-2H,8H2,(H,9,10,11)
• InChIKey: TXAFYEDQYAQTFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1186608-71-8
• MDL Number: MFCD13193613
• PubChem SID: 162034080
• PubChem CID: 56763819

CALCULATED PROPERTIES

• Acid pKa: 11.7482395
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.59142935
• LogD (pH = 7.4): 0.5914268
• Log P: 0.591446
• Molar Refractivity: 47.0342 cm^3
• Polarizability: 17.170769 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%