N-(2-aminoethyl)-3-bromo-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 270823
• Molecular Formular: C8H11BrN6
• Molecular Mass: 271.11714
• Monoisotopic Mass: 270.02285638
• SMILES: c1(nn(c2c1c(ncn2)NCCN)C)Br
• Canonical SMILES: NCCNc1ncnc2c1c(Br)nn2C
• InChI: InChI=1S/C8H11BrN6/c1-15-8-5(6(9)14-15)7(11-3-2-10)12-4-13-8/h4H,2-3,10H2,1H3,(H,11,12,13)
• InChIKey: GTLPCRGOMMWTKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-3-bromo-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-(2-aminoethyl)-3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-(2-aminoethyl)-3-bromo-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Database IDs

• MDL Number: MFCD17976999
• PubChem SID: 164326733
• PubChem CID: 50989011

CALCULATED PROPERTIES

• Acid pKa: 17.653652
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.91795
• LogD (pH = 7.4): -2.0479176
• Log P: 0.10846194
• Molar Refractivity: 74.8281 cm^3
• Polarizability: 23.244377 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 0.53

Product Information

• Purity: 95%