3-iodo-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 290018
• Molecular Formular: C8H10IN5
• Molecular Mass: 303.10297
• Monoisotopic Mass: 302.99809335
• SMILES: Nc1c2c(n(C(C)C)nc2I)ncn1
• Canonical SMILES: Ic1nn(c2c1c(N)ncn2)C(C)C
• InChI: InChI=1S/C8H10IN5/c1-4(2)14-8-5(6(9)13-14)7(10)11-3-12-8/h3-4H,1-2H3,(H2,10,11,12)
• InChIKey: OZULUFUHMFFLQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 3-iodo-1-isopropylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 3-Iodo-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Database IDs

• CAS Number: 862730-04-9
• PubChem SID: 180675549
• PubChem CID: 24905337

CALCULATED PROPERTIES

• Acid pKa: 19.340208
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7643354
• LogD (pH = 7.4): 1.3478781
• Log P: 1.3643821
• Molar Refractivity: 75.1579 cm^3
• Polarizability: 24.109823 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%