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

• ChemBase ID: 63108
• Molecular Formular: C6H5BrN4
• Molecular Mass: 213.0347
• Monoisotopic Mass: 211.96975818
• SMILES: c1(cnc2c(c1)c(n[nH]2)N)Br
• Canonical SMILES: Brc1cnc2c(c1)c(N)n[nH]2
• InChI: InChI=1S/C6H5BrN4/c7-3-1-4-5(8)10-11-6(4)9-2-3/h1-2H,(H3,8,9,10,11)
• InChIKey: SSNUTEUZXZIYTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1H-pyrazolo[3,4-b]pyridin-3-amine
• IUPAC Traditional name: 5-bromo-1H-pyrazolo[3,4-b]pyridin-3-amine
• Synonyms: 5-Bromo-1H-pyrazolo[3,4-b]pyridin-3-amine; 5-Bromo-1H-pyrazolo[3,4-b]pyridin-3-amine; 3-Amino-7-aza-5-bromo-1H-indazole; 3-Amino-5-bromo-1H-pyrazolo[3,4-b]pyridine; 5-Bromo-1H-pyrazolo[3,4-b]pyridin-3-ylamine

Database IDs

• CAS Number: 405224-24-0
• MDL Number: MFCD08059261
• PubChem SID: 162028847
• PubChem CID: 9834334

CALCULATED PROPERTIES

• Acid pKa: 14.400144
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9788548
• LogD (pH = 7.4): 0.98036224
• Log P: 0.9803815
• Molar Refractivity: 46.5055 cm^3
• Polarizability: 17.111818 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%