3-bromo-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 61856
• Molecular Formular: C9H12BrN5
• Molecular Mass: 270.12908
• Monoisotopic Mass: 269.02760741
• SMILES: n1(nc(c2c1ncnc2N)Br)C(C)(C)C
• Canonical SMILES: Brc1nn(c2c1c(N)ncn2)C(C)(C)C
• InChI: InChI=1S/C9H12BrN5/c1-9(2,3)15-8-5(6(10)14-15)7(11)12-4-13-8/h4H,1-3H3,(H2,11,12,13)
• InChIKey: SOSYGGKAIVNKLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 3-bromo-1-tert-butylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 3-bromo-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine; 3-Bromo-1-tert-butyl-1H-pyrazolo-[3,4-d]pyrimidin-4-amine

Database IDs

• CAS Number: 862728-61-8
• MDL Number: MFCD20921583
• PubChem SID: 162027595
• PubChem CID: 58597145

CALCULATED PROPERTIES

• Acid pKa: 19.279716
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0779101
• LogD (pH = 7.4): 1.6422135
• Log P: 1.6577013
• Molar Refractivity: 75.1905 cm^3
• Polarizability: 23.531437 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182 °C; 180-182°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%