N-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 44385
• Molecular Formular: C12H11N5
• Molecular Mass: 225.24924
• Monoisotopic Mass: 225.10144538
• SMILES: c12c(ncnc1NCc1ccccc1)[nH]nc2
• Canonical SMILES: c1ccc(cc1)CNc1ncnc2c1cn[nH]2
• InChI: InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-7-16-17-12(10)15-8-14-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)
• InChIKey: NNSLOBNGHHXORI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Database IDs

• CAS Number: 58360-86-4
• MDL Number: MFCD07654603
• PubChem SID: 162049148
• PubChem CID: 221091

CALCULATED PROPERTIES

• Acid pKa: 9.372609
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.44310006
• LogD (pH = 7.4): 1.1970383
• Log P: 1.5319681
• Molar Refractivity: 67.8099 cm^3
• Polarizability: 24.762033 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217 °C; 215-217°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%
• Classification: Rare Derivatives of Natural Compounds