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

• ChemBase ID: 61661
• Molecular Formular: C9H13N5
• Molecular Mass: 191.23302
• Monoisotopic Mass: 191.11709544
• SMILES: n1(c2c(cn1)c(ncn2)N)C(C)(C)C
• Canonical SMILES: Nc1ncnc2c1cnn2C(C)(C)C
• InChI: InChI=1S/C9H13N5/c1-9(2,3)14-8-6(4-13-14)7(10)11-5-12-8/h4-5H,1-3H3,(H2,10,11,12)
• InChIKey: VAJUWSKUVHLSQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00128294
• PubChem SID: 162027402
• PubChem CID: 24864305

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.41796872
• LogD (pH = 7.4): 0.61653626
• Log P: 0.6834267
• Molar Refractivity: 66.7255 cm^3
• Polarizability: 20.615492 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192 °C; 190-192°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%